4601
1
2
3
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41
42
43
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
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5
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16
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17
17
18
18
18
19
19
19
20
3
6
8
18
19
4
5
21
7
9
10
11
8
22
23
12
13
24
25
14
26
16
27
17
28
15
29
30
31
32
15
33
34
20
35
20
36
37
38
39
40
41
42
43
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
3
1
4
5
21
3
1
1
5
255
1
2
3
4
5
6
7
8
9
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11
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13
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41
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43
3.732
2.866
4.5981
4.5981
5.4641
3.732
3.732
2.866
5.4641
6.3301
5.4641
3.732
2.866
5.4641
4.5981
7.1962
6.3301
2
3.732
7.1962
4.5981
4.3426
3.9441
2.2554
2.654
6.001
6.3301
4.9272
3.1951
3.176
2.3291
2.556
6.001
4.5981
7.7331
6.3301
2.31
1.4631
1.69
4.042
4.269
3.422
7.7331
0.25
2.75
-0.25
-1.25
0.25
1.25
-1.75
1.75
-1.75
-0.25
1.25
-2.75
-1.25
-2.75
-3.25
0.25
1.75
3.25
3.25
1.25
0.37
1.1423
1.8326
1.8577
1.1674
-1.44
-0.87
1.56
-3.06
-0.7131
-0.94
-1.7869
-3.06
-3.87
-0.06
2.37
3.7869
3.56
2.7131
2.7131
3.56
3.7869
1.56
3
8
8
8
8
8
8
8
8
8
8
8
8
3
4
4
5
5
7
9
10
11
12
14
16
17
1
7
9
10
11
12
14
16
17
15
15
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
260
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A2000000000000000000000000000000000000000306000000000000000014000001E00000000000C14E198063200830004008002204200000200002000000888000808880A262280311883300024C00118A80780C0E00E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethanamine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyl-2-[(2-methylphenyl)-phenyl-methoxy]ethanamine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl-[2-[o-tolyl(phenyl)methoxy]ethyl]amine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QVYRGXJJSLMXQH-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
269.177964
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H23NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
269.38132
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
12.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
269.177964
20
1
0
1
0
0
0
0
1
1