1-N-phenylbenzene-1,2,4-triamine

C12H13N3 — CID 8683

IUPAC1-N-phenylbenzene-1,2,4-triamine
SMILESNc1ccc(Nc2ccccc2)c(N)c1
InChIInChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2
InChIKeyVOSLIUIVGWBSOK-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.59
Rot. Bonds2

About 1-N-phenylbenzene-1,2,4-triamine

1-N-phenylbenzene-1,2,4-triamine (PubChem CID 8683) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 1-N-phenylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-phenylbenzene-1,2,4-triamine
PubChem CID8683
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name1-N-phenylbenzene-1,2,4-triamine
SMILESNc1ccc(Nc2ccccc2)c(N)c1
InChIInChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2
InChIKeyVOSLIUIVGWBSOK-UHFFFAOYSA-N
XLogP2.59
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-phenylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-phenylbenzene-1,2,4-triamine (CID 8683) is 1-N-phenylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-phenylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-phenylbenzene-1,2,4-triamine is Nc1ccc(Nc2ccccc2)c(N)c1.
What is the InChIKey of 1-N-phenylbenzene-1,2,4-triamine?
The InChIKey is VOSLIUIVGWBSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2.
What are the key properties of 1-N-phenylbenzene-1,2,4-triamine?
1-N-phenylbenzene-1,2,4-triamine has a molecular weight of 199.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenylbenzene-1,2,4-triamine is sourced from PubChem (CID 8683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).