3-[(3-aminophenyl)-butylphosphoryl]aniline

C16H21N2OP — CID 14008177

IUPAC3-[(3-aminophenyl)-butylphosphoryl]aniline
SMILESCCCCP(=O)(c1cccc(N)c1)c1cccc(N)c1
InChIInChI=1S/C16H21N2OP/c1-2-3-10-20(19,15-8-4-6-13(17)11-15)16-9-5-7-14(18)12-16/h4-9,11-12H,2-3,10,17-18H2,1H3
InChIKeyJJQFMULDDXUNOS-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.96
Rot. Bonds5

About 3-[(3-aminophenyl)-butylphosphoryl]aniline

3-[(3-aminophenyl)-butylphosphoryl]aniline (PubChem CID 14008177) has the molecular formula C16H21N2OP and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(3-aminophenyl)-butylphosphoryl]aniline.

Molecular Properties

Compound Name3-[(3-aminophenyl)-butylphosphoryl]aniline
PubChem CID14008177
Molecular FormulaC16H21N2OP
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name3-[(3-aminophenyl)-butylphosphoryl]aniline
SMILESCCCCP(=O)(c1cccc(N)c1)c1cccc(N)c1
InChIInChI=1S/C16H21N2OP/c1-2-3-10-20(19,15-8-4-6-13(17)11-15)16-9-5-7-14(18)12-16/h4-9,11-12H,2-3,10,17-18H2,1H3
InChIKeyJJQFMULDDXUNOS-UHFFFAOYSA-N
XLogP2.96
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-aminophenyl)-butylphosphoryl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

1,3-bis(dibutylphosphoryl)benzene
CID 23418369
1-methyl-3-[(3-methylphenyl)-propylphosphoryl]benzene
CID 172716413
butyl(phenyl)phosphinate
CID 51386598
1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone
CID 13301418
3-pentylaniline
CID 19911390
1-dibutylphosphorylbutane;diphenylphosphorylbenzene
CID 174710140
1-[butyl(methoxy)phosphoryl]-3-methylbenzene
CID 23081756
3-N-octadecylbenzene-1,3-diamine
CID 154090035
1,3-bis[ethyl(phenyl)phosphoryl]benzene
CID 59816903
3-docosylaniline
CID 139654071
1-[butyl(phenyl)phosphoryl]-2-methoxybenzene
CID 14663612
N-[(3-aminophenyl)methyl]-N-propylpentanamide
CID 43383967

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)-butylphosphoryl]aniline?
The IUPAC name of 3-[(3-aminophenyl)-butylphosphoryl]aniline (CID 14008177) is 3-[(3-aminophenyl)-butylphosphoryl]aniline.
What is the SMILES notation for 3-[(3-aminophenyl)-butylphosphoryl]aniline?
The canonical SMILES for 3-[(3-aminophenyl)-butylphosphoryl]aniline is CCCCP(=O)(c1cccc(N)c1)c1cccc(N)c1.
What is the InChIKey of 3-[(3-aminophenyl)-butylphosphoryl]aniline?
The InChIKey is JJQFMULDDXUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2OP/c1-2-3-10-20(19,15-8-4-6-13(17)11-15)16-9-5-7-14(18)12-16/h4-9,11-12H,2-3,10,17-18H2,1H3.
What are the key properties of 3-[(3-aminophenyl)-butylphosphoryl]aniline?
3-[(3-aminophenyl)-butylphosphoryl]aniline has a molecular weight of 288.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)-butylphosphoryl]aniline is sourced from PubChem (CID 14008177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).