2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine

C27H29N3O3 — CID 57008007

IUPAC2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3O3/c1-33-24-13-12-23(30(31)32)16-22(24)17-28-26-21-14-15-29(18-21)27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-28H,14-15,17-18H2,1H3
InChIKeyGBEPZYPIALVION-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.60
Rot. Bonds8

About 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine

2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine (PubChem CID 57008007) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
PubChem CID57008007
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3O3/c1-33-24-13-12-23(30(31)32)16-22(24)17-28-26-21-14-15-29(18-21)27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-28H,14-15,17-18H2,1H3
InChIKeyGBEPZYPIALVION-UHFFFAOYSA-N
XLogP4.60
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(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
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57051463
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 123524228
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57200918
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 67653274
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
CID 10479040

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine (CID 57008007) is 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine is COc1ccc([N+](=O)[O-])cc1CNC1C2CCN(C2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The InChIKey is GBEPZYPIALVION-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-33-24-13-12-23(30(31)32)16-22(24)17-28-26-21-14-15-29(18-21)27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-28H,14-15,17-18H2,1H3.
What are the key properties of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine has a molecular weight of 443.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine is sourced from PubChem (CID 57008007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).