4-methylbenzene-1,3-diamine

C28H40N8 — CID 159171817

IUPAC4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1N.Cc1ccc(N)cc1N.Cc1ccc(N)cc1N.Cc1ccc(N)cc1N
InChIInChI=1S/4C7H10N2/c4*1-5-2-3-6(8)4-7(5)9/h4*2-4H,8-9H2,1H3
InChIKeyKLUAKBTXFGNZMO-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.64
Rot. Bonds

About 4-methylbenzene-1,3-diamine

4-methylbenzene-1,3-diamine (PubChem CID 159171817) has the molecular formula C28H40N8 and a molecular weight of 488.68 g/mol. Its IUPAC name is 4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-methylbenzene-1,3-diamine
PubChem CID159171817
Molecular FormulaC28H40N8
Molecular Weight488.68 g/mol
Exact Mass488.34
IUPAC Name4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1N.Cc1ccc(N)cc1N.Cc1ccc(N)cc1N.Cc1ccc(N)cc1N
InChIInChI=1S/4C7H10N2/c4*1-5-2-3-6(8)4-7(5)9/h4*2-4H,8-9H2,1H3
InChIKeyKLUAKBTXFGNZMO-UHFFFAOYSA-N
XLogP4.64
TPSA208.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 54.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-aminophenyl)-2-methylaniline
CID 68788638
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
5-(2-aminoethyl)-2-methylaniline
CID 58409288
2-methyl-5-trimethylstannylaniline
CID 22173530
(5-amino-2-methylphenyl)methanetriamine
CID 163753193
5-tert-butyl-2-methylaniline
CID 13089979
3-(2,4-diaminophenyl)-4-methylphenol
CID 22061973
5-[(4-aminophenoxy)methoxy]-2-methylaniline
CID 146356078
aniline;2-[2-(2-hydroxyethylamino)anilino]ethanol;4-methylbenzene-1,3-diamine;hydrofluoride
CID 174968035
3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 838511
2-methyl-5-methylsulfanylaniline
CID 62911126
4-(4-amino-3-methylphenyl)benzene-1,3-diamine
CID 22061960

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-diamine?
The IUPAC name of 4-methylbenzene-1,3-diamine (CID 159171817) is 4-methylbenzene-1,3-diamine.
What is the SMILES notation for 4-methylbenzene-1,3-diamine?
The canonical SMILES for 4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1N.Cc1ccc(N)cc1N.Cc1ccc(N)cc1N.Cc1ccc(N)cc1N.
What is the InChIKey of 4-methylbenzene-1,3-diamine?
The InChIKey is KLUAKBTXFGNZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H10N2/c4*1-5-2-3-6(8)4-7(5)9/h4*2-4H,8-9H2,1H3.
What are the key properties of 4-methylbenzene-1,3-diamine?
4-methylbenzene-1,3-diamine has a molecular weight of 488.68 g/mol, XLogP of 4.64, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-diamine is sourced from PubChem (CID 159171817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).