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

C13H13ClN2 — CID 2385942

IUPAC1-N-benzyl-4-chlorobenzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCc1ccccc1
InChIInChI=1S/C13H13ClN2/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyXVEGCHXSQSIOKO-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.53
Rot. Bonds3

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

1-N-benzyl-4-chlorobenzene-1,2-diamine (PubChem CID 2385942) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-N-benzyl-4-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-chlorobenzene-1,2-diamine
PubChem CID2385942
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name1-N-benzyl-4-chlorobenzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCc1ccccc1
InChIInChI=1S/C13H13ClN2/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyXVEGCHXSQSIOKO-UHFFFAOYSA-N
XLogP3.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Chloro-2-methylphenyl)piperazine
CID 693767
N-(4-chlorophenyl)benzene-1,2-diamine
CID 522323
N-benzyl-4-chloroaniline
CID 76281
1-Benzyl-4-(3-chlorophenyl)piperazine
CID 413525
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]ethanamine
CID 3237236
1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469
1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine
CID 3299322
N-[(2-chlorophenyl)methyl]-2-nitroaniline
CID 3794164
N-(3-chlorophenyl)-1-(2-phenylethyl)-4-piperidinamine
CID 52934004
5-Chloro-2-(4-methyl-1-piperazinyl)benzenamine
CID 2104082
N-(3-Chloro-P-tolyl)-4-methylbenzylamine
CID 292905
N-(4-Chlorophenyl)-4-methylbenzylamine
CID 292568

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-4-chlorobenzene-1,2-diamine (CID 2385942) is 1-N-benzyl-4-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-4-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-4-chlorobenzene-1,2-diamine is Nc1cc(Cl)ccc1NCc1ccccc1.
What is the InChIKey of 1-N-benzyl-4-chlorobenzene-1,2-diamine?
The InChIKey is XVEGCHXSQSIOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2.
What are the key properties of 1-N-benzyl-4-chlorobenzene-1,2-diamine?
1-N-benzyl-4-chlorobenzene-1,2-diamine has a molecular weight of 232.71 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-chlorobenzene-1,2-diamine is sourced from PubChem (CID 2385942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).