N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine

C17H22NO4P — CID 102366933

IUPACN-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
SMILESCOc1cccc(C(NCc2ccccc2)P(=O)(OC)OC)c1
InChIInChI=1S/C17H22NO4P/c1-20-16-11-7-10-15(12-16)17(23(19,21-2)22-3)18-13-14-8-5-4-6-9-14/h4-12,17-18H,13H2,1-3H3
InChIKeyZZEXHXCXNHPCGO-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.97
Rot. Bonds8

About N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine

N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine (PubChem CID 102366933) has the molecular formula C17H22NO4P and a molecular weight of 335.34 g/mol. Its IUPAC name is N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
PubChem CID102366933
Molecular FormulaC17H22NO4P
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC NameN-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
SMILESCOc1cccc(C(NCc2ccccc2)P(=O)(OC)OC)c1
InChIInChI=1S/C17H22NO4P/c1-20-16-11-7-10-15(12-16)17(23(19,21-2)22-3)18-13-14-8-5-4-6-9-14/h4-12,17-18H,13H2,1-3H3
InChIKeyZZEXHXCXNHPCGO-UHFFFAOYSA-N
XLogP3.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
N-[1-(3-methoxyphenyl)-2-phenylethyl]propan-1-amine
CID 60799452
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
1-[4-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenyl]-1-phenylpropan-2-amine
CID 68841797
N-benzyl-2-(3-methoxyphenyl)ethanesulfonamide
CID 110408872
N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747
4-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 66611858
(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine
CID 11455079

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine?
The IUPAC name of N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine (CID 102366933) is N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine.
What is the SMILES notation for N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine?
The canonical SMILES for N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine is COc1cccc(C(NCc2ccccc2)P(=O)(OC)OC)c1.
What is the InChIKey of N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine?
The InChIKey is ZZEXHXCXNHPCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO4P/c1-20-16-11-7-10-15(12-16)17(23(19,21-2)22-3)18-13-14-8-5-4-6-9-14/h4-12,17-18H,13H2,1-3H3.
What are the key properties of N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine?
N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine has a molecular weight of 335.34 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine is sourced from PubChem (CID 102366933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).