3-[diamino(phenyl)methyl]benzene-1,2-diamine

C13H16N4 — CID 54107045

IUPAC3-[diamino(phenyl)methyl]benzene-1,2-diamine
SMILESNc1cccc(C(N)(N)c2ccccc2)c1N
InChIInChI=1S/C13H16N4/c14-11-8-4-7-10(12(11)15)13(16,17)9-5-2-1-3-6-9/h1-8H,14-17H2
InChIKeyNELYMGHITMRMLH-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.97
Rot. Bonds2

About 3-[diamino(phenyl)methyl]benzene-1,2-diamine

3-[diamino(phenyl)methyl]benzene-1,2-diamine (PubChem CID 54107045) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-[diamino(phenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[diamino(phenyl)methyl]benzene-1,2-diamine
PubChem CID54107045
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-[diamino(phenyl)methyl]benzene-1,2-diamine
SMILESNc1cccc(C(N)(N)c2ccccc2)c1N
InChIInChI=1S/C13H16N4/c14-11-8-4-7-10(12(11)15)13(16,17)9-5-2-1-3-6-9/h1-8H,14-17H2
InChIKeyNELYMGHITMRMLH-UHFFFAOYSA-N
XLogP0.97
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[diamino(phenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-[diamino(phenyl)methyl]benzene-1,2-diamine (CID 54107045) is 3-[diamino(phenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[diamino(phenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-[diamino(phenyl)methyl]benzene-1,2-diamine is Nc1cccc(C(N)(N)c2ccccc2)c1N.
What is the InChIKey of 3-[diamino(phenyl)methyl]benzene-1,2-diamine?
The InChIKey is NELYMGHITMRMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-11-8-4-7-10(12(11)15)13(16,17)9-5-2-1-3-6-9/h1-8H,14-17H2.
What are the key properties of 3-[diamino(phenyl)methyl]benzene-1,2-diamine?
3-[diamino(phenyl)methyl]benzene-1,2-diamine has a molecular weight of 228.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diamino(phenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 54107045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).