4-(2-chloroethyl)-N-(2-methylbutyl)aniline

C13H20ClN — CID 65024050

IUPAC4-(2-chloroethyl)-N-(2-methylbutyl)aniline
SMILESCCC(C)CNc1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClN/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyCCJBYIKTCIICLV-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.93
Rot. Bonds6

About 4-(2-chloroethyl)-N-(2-methylbutyl)aniline

4-(2-chloroethyl)-N-(2-methylbutyl)aniline (PubChem CID 65024050) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(2-methylbutyl)aniline
PubChem CID65024050
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name4-(2-chloroethyl)-N-(2-methylbutyl)aniline
SMILESCCC(C)CNc1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClN/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyCCJBYIKTCIICLV-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-N-(2-methylbutyl)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

4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
CID 82923891
2-[4-(2-methylbutylamino)phenyl]ethanol
CID 61238762
4-butyl-N-(2-methylpentyl)aniline
CID 43108404
4-bromo-N-(2-methylbutyl)aniline
CID 43201294
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
4-N,4-N-dimethyl-1-N-[(2S)-2-methylbutyl]benzene-1,4-diamine
CID 93225665
N-(2-methylbutyl)pyridin-4-amine
CID 62693960
4-(2-chloroethyl)-N-pentylaniline
CID 65023933
1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
1-(4-propylanilino)propan-2-ol
CID 60884974
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(2-methylbutyl)aniline?
The IUPAC name of 4-(2-chloroethyl)-N-(2-methylbutyl)aniline (CID 65024050) is 4-(2-chloroethyl)-N-(2-methylbutyl)aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-(2-methylbutyl)aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-(2-methylbutyl)aniline is CCC(C)CNc1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(2-methylbutyl)aniline?
The InChIKey is CCJBYIKTCIICLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)-N-(2-methylbutyl)aniline?
4-(2-chloroethyl)-N-(2-methylbutyl)aniline has a molecular weight of 225.76 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(2-methylbutyl)aniline is sourced from PubChem (CID 65024050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).