5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine

C21H24N4 — CID 11045838

IUPAC5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(N)cc1C(c1ccccc1)c1cc(N)cc(N)c1C
InChIInChI=1S/C21H24N4/c1-12-17(8-15(22)10-19(12)24)21(14-6-4-3-5-7-14)18-9-16(23)11-20(25)13(18)2/h3-11,21H,22-25H2,1-2H3
InChIKeyVFZHSLUPAFZOAO-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.81
Rot. Bonds3

About 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine

5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine (PubChem CID 11045838) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine
PubChem CID11045838
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(N)cc1C(c1ccccc1)c1cc(N)cc(N)c1C
InChIInChI=1S/C21H24N4/c1-12-17(8-15(22)10-19(12)24)21(14-6-4-3-5-7-14)18-9-16(23)11-20(25)13(18)2/h3-11,21H,22-25H2,1-2H3
InChIKeyVFZHSLUPAFZOAO-UHFFFAOYSA-N
XLogP3.81
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine (CID 11045838) is 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine is Cc1c(N)cc(N)cc1C(c1ccccc1)c1cc(N)cc(N)c1C.
What is the InChIKey of 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine?
The InChIKey is VFZHSLUPAFZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-12-17(8-15(22)10-19(12)24)21(14-6-4-3-5-7-14)18-9-16(23)11-20(25)13(18)2/h3-11,21H,22-25H2,1-2H3.
What are the key properties of 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine?
5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine has a molecular weight of 332.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 11045838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).