5210
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
17
7
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
1
1
2
2
2
3
3
3
3
4
4
4
5
5
5
6
6
7
7
8
8
9
9
9
10
10
10
11
11
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
18
18
19
6
13
14
4
5
6
8
7
22
23
7
20
21
9
24
25
26
11
12
10
27
28
15
16
29
17
30
18
31
32
33
34
35
36
37
38
39
43
40
41
42
19
44
19
45
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
6
2
3
9
24
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
5
3.5
5
6
5
4
6
5
3.5
2.5
4.134
5.866
2.5
4
2
2
4.134
5.866
5
5
4.38
6
6.62
3.38
6.62
6
3.3923
4.0826
2.81
3.597
6.403
2.5
1.88
2.5
4.5369
4.31
3.4631
1.4631
1.69
2.5369
1.69
1.4631
2.5369
3.597
6.403
-2.866
2
1.134
1.134
2.134
1.134
2.134
0.134
0.2679
0.2679
-0.366
-0.366
2
2.866
-0.5981
1.134
-1.366
-1.366
-1.866
2.754
2.134
0.514
1.134
1.134
2.134
2.754
-0.3426
0.0559
0.8049
-0.056
-0.056
2.62
2
1.38
2.556
3.403
3.176
-0.2881
-1.135
1.444
1.6709
0.824
-0.9081
-1.676
-1.676
3
8
8
8
8
8
8
6
8
8
11
12
17
18
9
11
12
17
18
19
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
275
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
1
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A0000040000000000000000000000600000000000300000000000000000010000001C02000000000F2AC118243200830000008002204200000200002005000888000802880820228193118420002080000888071080C00F84000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-1-butanamine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
[1-[1-(4-chlorophenyl)cyclobutyl]-3-methyl-butyl]-dimethyl-amine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UNAANXDKBXWMLN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
279.175378
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H26ClN
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
279.84804
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
3.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
279.175378
19
1
0
1
0
0
0
0
1
1