4-N-(3-methylphenyl)benzene-1,4-diamine

C13H14N2 — CID 4764078

IUPAC4-N-(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(Nc2ccc(N)cc2)c1
InChIInChI=1S/C13H14N2/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12/h2-9,15H,14H2,1H3
InChIKeyNNJCEKDPXNJBFN-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.32
Rot. Bonds2

About 4-N-(3-methylphenyl)benzene-1,4-diamine

4-N-(3-methylphenyl)benzene-1,4-diamine (PubChem CID 4764078) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)benzene-1,4-diamine
PubChem CID4764078
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name4-N-(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(Nc2ccc(N)cc2)c1
InChIInChI=1S/C13H14N2/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12/h2-9,15H,14H2,1H3
InChIKeyNNJCEKDPXNJBFN-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-methylphenyl)benzene-1,4-diamine (CID 4764078) is 4-N-(3-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)benzene-1,4-diamine is Cc1cccc(Nc2ccc(N)cc2)c1.
What is the InChIKey of 4-N-(3-methylphenyl)benzene-1,4-diamine?
The InChIKey is NNJCEKDPXNJBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12/h2-9,15H,14H2,1H3.
What are the key properties of 4-N-(3-methylphenyl)benzene-1,4-diamine?
4-N-(3-methylphenyl)benzene-1,4-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 4-N-(3-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 4764078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).