4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine

C15H17ClN2 — CID 115125234

IUPAC4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2ccc(Cl)cc2N)cc1C
InChIInChI=1S/C15H17ClN2/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(16)8-14(15)17/h3-8,18H,9,17H2,1-2H3
InChIKeyNYJOWUAPGGJQTR-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.15
Rot. Bonds3

About 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine

4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine (PubChem CID 115125234) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
PubChem CID115125234
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2ccc(Cl)cc2N)cc1C
InChIInChI=1S/C15H17ClN2/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(16)8-14(15)17/h3-8,18H,9,17H2,1-2H3
InChIKeyNYJOWUAPGGJQTR-UHFFFAOYSA-N
XLogP4.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.15
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

2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
CID 14953000
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
4-chloro-N-[(3,4-dichlorophenyl)methyl]-2-methylaniline
CID 28545153
N-[(3-aminophenyl)methyl]-5-chloro-2-methylaniline
CID 83960754
2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43773692
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
3-[(3,4-dimethylphenyl)methylamino]-2,6-dimethylphenol
CID 43790197
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine (CID 115125234) is 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine is Cc1ccc(CNc2ccc(Cl)cc2N)cc1C.
What is the InChIKey of 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is NYJOWUAPGGJQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-10-3-4-12(7-11(10)2)9-18-15-6-5-13(16)8-14(15)17/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine?
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 260.77 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115125234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).