(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine

C18H23N2O5P — CID 95091752

IUPAC(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N2O5P/c1-3-24-26(23,25-4-2)18(19-14-15-9-6-5-7-10-15)16-11-8-12-17(13-16)20(21)22/h5-13,18-19H,3-4,14H2,1-2H3/t18-/m0/s1
InChIKeyZYVLVHRHDRCJKT-SFHVURJKSA-N
MW378.37 g/mol
LogP4.65
Rot. Bonds10

About (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine

(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine (PubChem CID 95091752) has the molecular formula C18H23N2O5P and a molecular weight of 378.37 g/mol. Its IUPAC name is (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
PubChem CID95091752
Molecular FormulaC18H23N2O5P
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N2O5P/c1-3-24-26(23,25-4-2)18(19-14-15-9-6-5-7-10-15)16-11-8-12-17(13-16)20(21)22/h5-13,18-19H,3-4,14H2,1-2H3/t18-/m0/s1
InChIKeyZYVLVHRHDRCJKT-SFHVURJKSA-N
XLogP4.65
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
CID 102366933
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine?
The IUPAC name of (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine (CID 95091752) is (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine?
The canonical SMILES for (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine is CCOP(=O)(OCC)[C@H](NCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine?
The InChIKey is ZYVLVHRHDRCJKT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N2O5P/c1-3-24-26(23,25-4-2)18(19-14-15-9-6-5-7-10-15)16-11-8-12-17(13-16)20(21)22/h5-13,18-19H,3-4,14H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine?
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine has a molecular weight of 378.37 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 95091752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).