3-(1-chlorobutyl)aniline

C10H14ClN — CID 70127245

IUPAC3-(1-chlorobutyl)aniline
SMILESCCCC(Cl)c1cccc(N)c1
InChIInChI=1S/C10H14ClN/c1-2-4-10(11)8-5-3-6-9(12)7-8/h3,5-7,10H,2,4,12H2,1H3
InChIKeyWPXZGNBKPMEUKT-UHFFFAOYSA-N
MW183.68 g/mol
LogP3.35
Rot. Bonds3

About 3-(1-chlorobutyl)aniline

3-(1-chlorobutyl)aniline (PubChem CID 70127245) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 3-(1-chlorobutyl)aniline.

Molecular Properties

Compound Name3-(1-chlorobutyl)aniline
PubChem CID70127245
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name3-(1-chlorobutyl)aniline
SMILESCCCC(Cl)c1cccc(N)c1
InChIInChI=1S/C10H14ClN/c1-2-4-10(11)8-5-3-6-9(12)7-8/h3,5-7,10H,2,4,12H2,1H3
InChIKeyWPXZGNBKPMEUKT-UHFFFAOYSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1-chlorobutyl)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(1-chloropentyl)benzene
CID 175007094
2-(3-aminophenyl)pentanoic acid
CID 119088607
1-(3-aminophenoxy)butan-1-ol
CID 173226029
(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
CID 131093419
1-(3-aminophenyl)-2-(dipropylamino)ethanol
CID 55055730
3-(4-methylpentan-2-yl)aniline
CID 15215881
3-[(1S)-1-amino-2-methoxyethyl]aniline
CID 55291978
3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
CID 107748804
(2S)-2-amino-2-(3-aminophenyl)ethanol
CID 66513825
3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
CID 102551073
2-[1-(3-aminophenyl)ethyl-propylamino]ethanol
CID 61424975
1,2-bis(3-aminophenyl)hexadecan-1-one
CID 154699268

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)aniline?
The IUPAC name of 3-(1-chlorobutyl)aniline (CID 70127245) is 3-(1-chlorobutyl)aniline.
What is the SMILES notation for 3-(1-chlorobutyl)aniline?
The canonical SMILES for 3-(1-chlorobutyl)aniline is CCCC(Cl)c1cccc(N)c1.
What is the InChIKey of 3-(1-chlorobutyl)aniline?
The InChIKey is WPXZGNBKPMEUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c1-2-4-10(11)8-5-3-6-9(12)7-8/h3,5-7,10H,2,4,12H2,1H3.
What are the key properties of 3-(1-chlorobutyl)aniline?
3-(1-chlorobutyl)aniline has a molecular weight of 183.68 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)aniline is sourced from PubChem (CID 70127245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).