60210725
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7
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1
1
1
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1
1
1
1
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3
20
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1
1
1
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1
1
1
1
1
1
1
1
1
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1
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1
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4
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13
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1
1
5
255
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2
4.5981
3.732
2.866
3.232
4.232
2.866
2
3.732
2
3.732
2.866
2.3291
3.769
3.6951
4.542
4.769
2.922
2.6951
4.5981
5.135
1.4631
4.269
1.4631
4.269
2.866
1.19
1.69
1.19
0.69
2.056
0.324
-0.31
-0.81
-0.81
-1.81
-1.81
-2.31
0.38
2.366
0.014
-0.213
0.634
2.593
1.746
2.31
1.38
-0.5
-0.5
-2.12
-2.12
-2.93
3
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
139
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0720000040000000000000000000000000000000000300000000000000000010000001C02100000000C8B8118403200804000008002204200000200002000000888000002880820228191118020002090000888071080C00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-chloro-2-methyl-1-phenyl-propan-2-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-chloro-2-methyl-1-phenyl-2-propanamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-chloro-2-methyl-1-phenylpropan-2-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-chloranyl-2-methyl-1-phenyl-propan-2-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-chloro-1,1-dimethyl-2-phenyl-ethyl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H14ClN/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,9H,12H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FHHDYPZTOJAZGX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
183.081477
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H14ClN
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
183.67786
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C(C1=CC=CC=C1)Cl)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C(C1=CC=CC=C1)Cl)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
26
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
183.081477
12
1
0
1
0
0
0
0
1
1