2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride

C13H17Cl2N3 — CID 70626485

IUPAC2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride
SMILESCc1ccc(N)c(Nc2ccc(N)cc2)c1.Cl.Cl
InChIInChI=1S/C13H15N3.2ClH/c1-9-2-7-12(15)13(8-9)16-11-5-3-10(14)4-6-11;;/h2-8,16H,14-15H2,1H3;2*1H
InChIKeyCERRDARWEMTGIP-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.75
Rot. Bonds2

About 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride

2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride (PubChem CID 70626485) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride
PubChem CID70626485
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride
SMILESCc1ccc(N)c(Nc2ccc(N)cc2)c1.Cl.Cl
InChIInChI=1S/C13H15N3.2ClH/c1-9-2-7-12(15)13(8-9)16-11-5-3-10(14)4-6-11;;/h2-8,16H,14-15H2,1H3;2*1H
InChIKeyCERRDARWEMTGIP-UHFFFAOYSA-N
XLogP3.75
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride 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-N-(3,5-dimethylphenyl)-4-methylbenzene-1,2-diamine
CID 56636906
2-N,4-N-bis(4-aminophenyl)benzene-1,2,4,5-tetramine
CID 135123549
1-(2-amino-5-methylphenyl)-3-(4-aminophenyl)urea
CID 108897070
2-N-[4-(methoxymethoxy)phenyl]-4-methylbenzene-1,2-diamine
CID 143210311
4-methyl-2-N-(2-methyl-5-propan-2-ylphenyl)benzene-1,2-diamine
CID 115126227
2-chloro-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 43148771
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
2-N-(2-methoxy-4,5-dimethylphenyl)-4-methylbenzene-1,2-diamine
CID 115126204
4-chloro-2-N-(2-chloro-4-methylphenyl)benzene-1,2-diamine
CID 115468574
4-methyl-2-N-(2-methyl-1,3-benzoxazol-6-yl)benzene-1,2-diamine
CID 115126233
4-N-(3-methylphenyl)benzene-1,4-diamine
CID 4764078
5-(2-amino-5-methylanilino)-1,3-dihydroindol-2-one
CID 115126207

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride?
The IUPAC name of 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride (CID 70626485) is 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride.
What is the SMILES notation for 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride?
The canonical SMILES for 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride is Cc1ccc(N)c(Nc2ccc(N)cc2)c1.Cl.Cl.
What is the InChIKey of 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride?
The InChIKey is CERRDARWEMTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.2ClH/c1-9-2-7-12(15)13(8-9)16-11-5-3-10(14)4-6-11;;/h2-8,16H,14-15H2,1H3;2*1H.
What are the key properties of 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride?
2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride has a molecular weight of 286.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride is sourced from PubChem (CID 70626485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).