2725
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17
7
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1
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12
13
8
18
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8
20
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255
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4.5981
2.866
6.3301
4.5981
3.732
3.732
4.5981
5.4641
3.732
5.4641
5.4641
2.866
2
3.732
5.4641
6.3301
4.5981
7.1962
7.1962
4.5981
3.1215
3.52
4.3426
3.9441
3.1951
6.001
4.9272
1.69
3.486
2.866
2.246
1.4631
2.31
3.1951
6.001
6.3301
7.7331
7.7331
-3.5
2.5
0.5
0.5
1
2
-0.5
1
-1
-1
2
3.5
2
-2
-2
2.5
-2.5
1
2
1.12
1.1077
0.4174
1.8923
2.5826
-0.69
-0.69
2.31
2.5369
3.5
4.12
3.5
1.69
1.4631
-2.31
-2.31
3.12
0.69
2.31
8
8
3
8
8
8
8
8
8
8
8
8
8
3
3
4
7
7
8
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18
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19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
249
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371E07B00000400000000000000000000000000000000003C400000000000000001C000001C02000000000D0AC11E243E8093081000A0033467440082802031072008D8203866980820E2C19391842008608000C8C8071080C00E84000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-yl-propan-1-amine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
[3-(4-chlorophenyl)-3-(2-pyridyl)propyl]-dimethyl-amine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
SOYKEARSMXGVTM-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.04.04
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
274.123676
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C16H19ClN2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
274.78846
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
16.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
274.123676
19
1
0
1
0
0
0
0
1
2