4-[(4-chlorophenyl)methyl]benzene-1,2-diamine

C13H13ClN2 — CID 19812010

IUPAC4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cc2ccc(Cl)cc2)cc1N
InChIInChI=1S/C13H13ClN2/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8H,7,15-16H2
InChIKeyXOBJWFCJYMVKQI-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.10
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine

4-[(4-chlorophenyl)methyl]benzene-1,2-diamine (PubChem CID 19812010) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
PubChem CID19812010
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cc2ccc(Cl)cc2)cc1N
InChIInChI=1S/C13H13ClN2/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8H,7,15-16H2
InChIKeyXOBJWFCJYMVKQI-UHFFFAOYSA-N
XLogP3.10
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.10
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

4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
CID 18353599
4-amino-3-[(4-chlorophenyl)methyl]phenol
CID 105493763
5-benzyl-2-chloroaniline
CID 39243776
4-[(4-aminophenyl)methyl]-2-bromoaniline
CID 18402809
2-[(4-chlorophenyl)methyl]aniline
CID 18412139
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(2,5-dichlorophenyl)methyl]aniline
CID 21272493
1-chloro-4-[(3-ethylphenyl)methyl]benzene
CID 142052916
4-(3-aminopropyl)benzene-1,2-diamine
CID 82502911

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine (CID 19812010) is 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine is Nc1ccc(Cc2ccc(Cl)cc2)cc1N.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is XOBJWFCJYMVKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8H,7,15-16H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine?
4-[(4-chlorophenyl)methyl]benzene-1,2-diamine has a molecular weight of 232.71 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 19812010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).