3-methyl-1-N-phenylbenzene-1,2-diamine

C13H14N2 — CID 53424314

IUPAC3-methyl-1-N-phenylbenzene-1,2-diamine
SMILESCc1cccc(Nc2ccccc2)c1N
InChIInChI=1S/C13H14N2/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h2-9,15H,14H2,1H3
InChIKeyNSSBQSXPBZCLDS-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.32
Rot. Bonds2

About 3-methyl-1-N-phenylbenzene-1,2-diamine

3-methyl-1-N-phenylbenzene-1,2-diamine (PubChem CID 53424314) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-methyl-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N-phenylbenzene-1,2-diamine
PubChem CID53424314
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-methyl-1-N-phenylbenzene-1,2-diamine
SMILESCc1cccc(Nc2ccccc2)c1N
InChIInChI=1S/C13H14N2/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h2-9,15H,14H2,1H3
InChIKeyNSSBQSXPBZCLDS-UHFFFAOYSA-N
XLogP3.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.32
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

2,3-dimethyl-N-phenylaniline
CID 14952469
3,5-dimethyl-1-N-phenylbenzene-1,2-diamine
CID 91671728
1-N-[2-(dimethylamino)phenyl]-3-methylbenzene-1,2-diamine
CID 114041371
1-N-(2-ethylphenyl)-3-methylbenzene-1,2-diamine
CID 114041167
2-methyl-3-(2-methylphenyl)-N-phenylaniline
CID 145291180
N-(2-anilino-6-methylphenyl)hydroxylamine
CID 88948360
4-methyl-2-(methylideneamino)-1-N-phenylbenzene-1,3-diamine
CID 145240971
aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)
CID 160865600
1-N-(2-bromo-4-iodophenyl)-3-methylbenzene-1,2-diamine
CID 114258586
1-N-(2-bromo-5-chlorophenyl)-3-methylbenzene-1,2-diamine
CID 114041326
2-(2-methylphenyl)sulfanyl-N-phenylaniline
CID 145291254
2,6-dimethylaniline;2-methylaniline
CID 160714609

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-phenylbenzene-1,2-diamine?
The IUPAC name of 3-methyl-1-N-phenylbenzene-1,2-diamine (CID 53424314) is 3-methyl-1-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 3-methyl-1-N-phenylbenzene-1,2-diamine is Cc1cccc(Nc2ccccc2)c1N.
What is the InChIKey of 3-methyl-1-N-phenylbenzene-1,2-diamine?
The InChIKey is NSSBQSXPBZCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h2-9,15H,14H2,1H3.
What are the key properties of 3-methyl-1-N-phenylbenzene-1,2-diamine?
3-methyl-1-N-phenylbenzene-1,2-diamine has a molecular weight of 198.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 53424314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).