1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine

C23H25ClNOP — CID 102575613

IUPAC1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine
SMILESCC(C)CC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClNOP/c1-18(2)17-23(19-13-15-20(24)16-14-19)25-27(26,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18,23H,17H2,1-2H3,(H,25,26)
InChIKeyPBLKWLRFIFHQMM-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.95
Rot. Bonds7

About 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine

1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine (PubChem CID 102575613) has the molecular formula C23H25ClNOP and a molecular weight of 397.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine
PubChem CID102575613
Molecular FormulaC23H25ClNOP
Molecular Weight397.89 g/mol
Exact Mass397.14
IUPAC Name1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine
SMILESCC(C)CC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClNOP/c1-18(2)17-23(19-13-15-20(24)16-14-19)25-27(26,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18,23H,17H2,1-2H3,(H,25,26)
InChIKeyPBLKWLRFIFHQMM-UHFFFAOYSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine (CID 102575613) is 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine is CC(C)CC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine?
The InChIKey is PBLKWLRFIFHQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClNOP/c1-18(2)17-23(19-13-15-20(24)16-14-19)25-27(26,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18,23H,17H2,1-2H3,(H,25,26).
What are the key properties of 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine?
1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine has a molecular weight of 397.89 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-diphenylphosphoryl-3-methylbutan-1-amine is sourced from PubChem (CID 102575613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).