2-(1-aminobutyl)-5-chloro-4-methylaniline

C11H17ClN2 — CID 83987987

IUPAC2-(1-aminobutyl)-5-chloro-4-methylaniline
SMILESCCCC(N)c1cc(C)c(Cl)cc1N
InChIInChI=1S/C11H17ClN2/c1-3-4-10(13)8-5-7(2)9(12)6-11(8)14/h5-6,10H,3-4,13-14H2,1-2H3
InChIKeyWVKFGQXUPGUTFI-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.03
Rot. Bonds3

About 2-(1-aminobutyl)-5-chloro-4-methylaniline

2-(1-aminobutyl)-5-chloro-4-methylaniline (PubChem CID 83987987) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-(1-aminobutyl)-5-chloro-4-methylaniline.

Molecular Properties

Compound Name2-(1-aminobutyl)-5-chloro-4-methylaniline
PubChem CID83987987
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-(1-aminobutyl)-5-chloro-4-methylaniline
SMILESCCCC(N)c1cc(C)c(Cl)cc1N
InChIInChI=1S/C11H17ClN2/c1-3-4-10(13)8-5-7(2)9(12)6-11(8)14/h5-6,10H,3-4,13-14H2,1-2H3
InChIKeyWVKFGQXUPGUTFI-UHFFFAOYSA-N
XLogP3.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-aminobutyl)-5-chloro-4-methylaniline 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

(1S)-1-(4-chloro-2,5-dimethylphenyl)propan-1-amine
CID 82758328
2-(1-aminobutyl)-4,5-dimethoxyaniline
CID 82552842
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
2-[(1S)-1-aminobutyl]-4-fluoroaniline
CID 130859699
(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
2-(1-aminobutyl)-4-ethylaniline
CID 83987997
1-(2,3,4-trichlorophenyl)butan-1-amine
CID 82550973
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1S)-1-aminobutyl]-6-methylaniline
CID 131064823
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
CID 131080985
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 63195096

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-5-chloro-4-methylaniline?
The IUPAC name of 2-(1-aminobutyl)-5-chloro-4-methylaniline (CID 83987987) is 2-(1-aminobutyl)-5-chloro-4-methylaniline.
What is the SMILES notation for 2-(1-aminobutyl)-5-chloro-4-methylaniline?
The canonical SMILES for 2-(1-aminobutyl)-5-chloro-4-methylaniline is CCCC(N)c1cc(C)c(Cl)cc1N.
What is the InChIKey of 2-(1-aminobutyl)-5-chloro-4-methylaniline?
The InChIKey is WVKFGQXUPGUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-3-4-10(13)8-5-7(2)9(12)6-11(8)14/h5-6,10H,3-4,13-14H2,1-2H3.
What are the key properties of 2-(1-aminobutyl)-5-chloro-4-methylaniline?
2-(1-aminobutyl)-5-chloro-4-methylaniline has a molecular weight of 212.72 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-5-chloro-4-methylaniline is sourced from PubChem (CID 83987987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).