(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine

C16H19ClNO3P — CID 139054525

IUPAC(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
SMILESCOP(=O)(OC)[C@H](NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClNO3P/c1-20-22(19,21-2)16(14-8-10-15(17)11-9-14)18-12-13-6-4-3-5-7-13/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyFKGLGUNRCDICSO-INIZCTEOSA-N
MW339.76 g/mol
LogP4.61
Rot. Bonds7

About (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine

(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine (PubChem CID 139054525) has the molecular formula C16H19ClNO3P and a molecular weight of 339.76 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
PubChem CID139054525
Molecular FormulaC16H19ClNO3P
Molecular Weight339.76 g/mol
Exact Mass339.08
IUPAC Name(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
SMILESCOP(=O)(OC)[C@H](NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClNO3P/c1-20-22(19,21-2)16(14-8-10-15(17)11-9-14)18-12-13-6-4-3-5-7-13/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyFKGLGUNRCDICSO-INIZCTEOSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-dimethoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 563390
N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
CID 102366933
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
1-dimethoxyphosphoryl-N-(furan-2-ylmethyl)-1-phenylmethanamine
CID 101448203
4-[(4-chloroanilino)-dimethoxyphosphorylmethyl]phenol
CID 46939615
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid
CID 42950558
[(S)-(benzylamino)-(4-chlorophenyl)methyl]-hydroxy-oxophosphanium
CID 7005938
(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine
CID 11455079
1-[2,2-bis(dimethoxyphosphoryl)ethyl]-4-chlorobenzene
CID 10193691
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
[(R)-(benzylamino)-phenylmethyl]-(hydroxymethyl)phosphinic acid
CID 950630

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine?
The IUPAC name of (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine (CID 139054525) is (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine.
What is the SMILES notation for (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine?
The canonical SMILES for (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine is COP(=O)(OC)[C@H](NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine?
The InChIKey is FKGLGUNRCDICSO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19ClNO3P/c1-20-22(19,21-2)16(14-8-10-15(17)11-9-14)18-12-13-6-4-3-5-7-13/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine?
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine has a molecular weight of 339.76 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine is sourced from PubChem (CID 139054525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).