2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine

C29H33ClN2O — CID 57320485

IUPAC2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
SMILESCOc1ccc(Cl)cc1CNC1CC2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33ClN2O/c1-33-27-13-12-25(30)19-24(27)20-31-26-18-21-14-16-32(17-15-21)29(26)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,19,21,26,28-29,31H,14-18,20H2,1H3
InChIKeyWEXRXLGWJKXXMU-UHFFFAOYSA-N
MW461.05 g/mol
LogP6.12
Rot. Bonds7

About 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine

2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine (PubChem CID 57320485) has the molecular formula C29H33ClN2O and a molecular weight of 461.05 g/mol. Its IUPAC name is 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
PubChem CID57320485
Molecular FormulaC29H33ClN2O
Molecular Weight461.05 g/mol
Exact Mass460.23
IUPAC Name2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
SMILESCOc1ccc(Cl)cc1CNC1CC2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33ClN2O/c1-33-27-13-12-25(30)19-24(27)20-31-26-18-21-14-16-32(17-15-21)29(26)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,19,21,26,28-29,31H,14-18,20H2,1H3
InChIKeyWEXRXLGWJKXXMU-UHFFFAOYSA-N
XLogP6.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 54526557
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
N-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958335
(3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 70115477
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
CID 163533526
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
N-[(5-chloro-2-methoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 60695260

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine (CID 57320485) is 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine is COc1ccc(Cl)cc1CNC1CC2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
The InChIKey is WEXRXLGWJKXXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O/c1-33-27-13-12-25(30)19-24(27)20-31-26-18-21-14-16-32(17-15-21)29(26)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,19,21,26,28-29,31H,14-18,20H2,1H3.
What are the key properties of 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine?
2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine has a molecular weight of 461.05 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine is sourced from PubChem (CID 57320485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).