1-N-butyl-2-chlorobenzene-1,4-diamine

C10H15ClN2 — CID 20565180

IUPAC1-N-butyl-2-chlorobenzene-1,4-diamine
SMILESCCCCNc1ccc(N)cc1Cl
InChIInChI=1S/C10H15ClN2/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7,13H,2-3,6,12H2,1H3
InChIKeyLDVIUMARJMCMAD-UHFFFAOYSA-N
MW198.70 g/mol
LogP3.13
Rot. Bonds4

About 1-N-butyl-2-chlorobenzene-1,4-diamine

1-N-butyl-2-chlorobenzene-1,4-diamine (PubChem CID 20565180) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 1-N-butyl-2-chlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-butyl-2-chlorobenzene-1,4-diamine
PubChem CID20565180
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name1-N-butyl-2-chlorobenzene-1,4-diamine
SMILESCCCCNc1ccc(N)cc1Cl
InChIInChI=1S/C10H15ClN2/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7,13H,2-3,6,12H2,1H3
InChIKeyLDVIUMARJMCMAD-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-butyl-2-chlorobenzene-1,4-diamine 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

2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
N-butyl-2-chloro-4-iodoaniline
CID 43733829
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
2,4-dichloro-N-decylaniline
CID 63489638
2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54944572
2-chloro-1-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 19807713
2-chloro-N-decyl-4-methylaniline
CID 63489010
2-chloro-4-iodo-N-octylaniline
CID 63445374
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
1-N-hexyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793681

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-2-chlorobenzene-1,4-diamine?
The IUPAC name of 1-N-butyl-2-chlorobenzene-1,4-diamine (CID 20565180) is 1-N-butyl-2-chlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-butyl-2-chlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-butyl-2-chlorobenzene-1,4-diamine is CCCCNc1ccc(N)cc1Cl.
What is the InChIKey of 1-N-butyl-2-chlorobenzene-1,4-diamine?
The InChIKey is LDVIUMARJMCMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7,13H,2-3,6,12H2,1H3.
What are the key properties of 1-N-butyl-2-chlorobenzene-1,4-diamine?
1-N-butyl-2-chlorobenzene-1,4-diamine has a molecular weight of 198.70 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-2-chlorobenzene-1,4-diamine is sourced from PubChem (CID 20565180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).