1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine

C21H21ClNOP — CID 11372121

IUPAC1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine
SMILESCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClNOP/c1-2-21(17-13-15-18(22)16-14-17)23-25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,23,24)
InChIKeyMBKKRWIHWUNTSW-UHFFFAOYSA-N
MW369.83 g/mol
LogP5.31
Rot. Bonds6

About 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine

1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine (PubChem CID 11372121) has the molecular formula C21H21ClNOP and a molecular weight of 369.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine
PubChem CID11372121
Molecular FormulaC21H21ClNOP
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine
SMILESCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClNOP/c1-2-21(17-13-15-18(22)16-14-17)23-25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,23,24)
InChIKeyMBKKRWIHWUNTSW-UHFFFAOYSA-N
XLogP5.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.83
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine (CID 11372121) is 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine is CCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine?
The InChIKey is MBKKRWIHWUNTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClNOP/c1-2-21(17-13-15-18(22)16-14-17)23-25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine?
1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine has a molecular weight of 369.83 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-diphenylphosphorylpropan-1-amine is sourced from PubChem (CID 11372121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).