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

C22H23ClNOP — CID 102575612

IUPAC1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine
SMILESCCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClNOP/c1-2-9-22(18-14-16-19(23)17-15-18)24-26(25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-17,22H,2,9H2,1H3,(H,24,25)
InChIKeyDFKGULAAQIQUEX-UHFFFAOYSA-N
MW383.86 g/mol
LogP5.70
Rot. Bonds7

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

1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine (PubChem CID 102575612) has the molecular formula C22H23ClNOP and a molecular weight of 383.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine
PubChem CID102575612
Molecular FormulaC22H23ClNOP
Molecular Weight383.86 g/mol
Exact Mass383.12
IUPAC Name1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine
SMILESCCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClNOP/c1-2-9-22(18-14-16-19(23)17-15-18)24-26(25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-17,22H,2,9H2,1H3,(H,24,25)
InChIKeyDFKGULAAQIQUEX-UHFFFAOYSA-N
XLogP5.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351382
(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
CID 10948881
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
CID 139116114
2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline
CID 65467204
2-bromo-4-chloro-N-(1-phenylbutyl)benzamide
CID 107988137
N'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732
1-(4-chlorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 43200651
1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]butan-1-amine
CID 63450778
2-[1-(4-chlorophenyl)butylamino]-N,N-diethylacetamide
CID 115712612

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine (CID 102575612) is 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine is CCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine?
The InChIKey is DFKGULAAQIQUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClNOP/c1-2-9-22(18-14-16-19(23)17-15-18)24-26(25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-17,22H,2,9H2,1H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine?
1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine has a molecular weight of 383.86 g/mol, XLogP of 5.70, 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-diphenylphosphorylbutan-1-amine is sourced from PubChem (CID 102575612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).