60835
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4.6551
6.3301
2.866
5.4641
4.5981
3.732
5.4641
6.3301
7.1962
7.1962
6.2731
5.4641
8.0901
6.3301
5.4641
8.0901
5.9641
4.9641
2
8.9962
8.9962
5.4641
4.9966
4.1996
3.3335
4.1306
6.8628
2.866
4.9272
8.0829
6.3301
4.9272
8.0829
6.3285
4.5997
1.69
1.4631
2.31
9.5319
9.5319
-2.0857
0.0021
0.0021
-0.4979
0.0021
-0.4979
-1.4979
1.0021
1.5021
2.5021
-2.0857
1.5021
0.9674
3.0021
2.5021
3.0368
-3.0368
-3.0368
-0.4979
1.4813
2.5229
0.1221
0.477
0.477
-0.9729
-0.9729
-1.8941
0.6221
1.1921
0.3475
3.6221
2.8121
3.6567
-3.5383
-3.5383
0.039
-0.8079
-1.0348
1.1692
2.835
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
312
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A2000400000000000000000000000000120000000306000000000000000C1D400001E04100000000C14E5D806B207C2C004088402204200000308802028104888980E08880C2622A4B11A863820A6D01128A80790C0B00E80000100001800000000020000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S)-N-methyl-3-(1-naphthalenyloxy)-3-thiophen-2-yl-1-propanamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl-[(3S)-3-(1-naphthoxy)-3-(2-thienyl)propyl]amine
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZEUITGRIYCTCEM-KRWDZBQOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
297.118735
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H19NOS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
297.41456
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
49.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
297.118735
21
1
1
0
0
0
0
0
1
1