3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine

C17H26N4 — CID 161457493

IUPAC3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine
SMILESCc1cc(C)c(N)c(C)c1N.Cc1ccc(C)c(N)c1N
InChIInChI=1S/C9H14N2.C8H12N2/c1-5-4-6(2)9(11)7(3)8(5)10;1-5-3-4-6(2)8(10)7(5)9/h4H,10-11H2,1-3H3;3-4H,9-10H2,1-2H3
InChIKeyWBIUELNROOETRB-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.24
Rot. Bonds

About 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine

3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine (PubChem CID 161457493) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine
PubChem CID161457493
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine
SMILESCc1cc(C)c(N)c(C)c1N.Cc1ccc(C)c(N)c1N
InChIInChI=1S/C9H14N2.C8H12N2/c1-5-4-6(2)9(11)7(3)8(5)10;1-5-3-4-6(2)8(10)7(5)9/h4H,10-11H2,1-3H3;3-4H,9-10H2,1-2H3
InChIKeyWBIUELNROOETRB-UHFFFAOYSA-N
XLogP3.24
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,6-trimethylaniline
CID 11958947
2,3,4,6-tetramethylaniline;hydrochloride
CID 173462147
(3-amino-2,4,6-trimethylphenyl)azanium
CID 145475903
2,3,5,6-tetramethylaniline
CID 3456097
3-[(4-amino-3,5-dimethylphenyl)ditellanyl]-2,6-dimethylaniline
CID 139266297
2,4,6-trimethyl-3-propan-2-ylaniline
CID 121008425
1-N,1-N,2,4-tetramethylbenzene-1,3-diamine
CID 66717231
2,3,5-trimethylbenzene-1,4-diamine;hydrochloride
CID 87071564
2,4,6-trimethyl-3-(methylideneamino)aniline
CID 144517669
2,6-dimethyl-3-nitrosoaniline
CID 154954287
2-fluoro-3,6-dimethylaniline
CID 67968158
3-methyl-6-methylsulfanylbenzene-1,2-diamine
CID 66756534

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine?
The IUPAC name of 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine (CID 161457493) is 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine?
The canonical SMILES for 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine is Cc1cc(C)c(N)c(C)c1N.Cc1ccc(C)c(N)c1N.
What is the InChIKey of 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine?
The InChIKey is WBIUELNROOETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C8H12N2/c1-5-4-6(2)9(11)7(3)8(5)10;1-5-3-4-6(2)8(10)7(5)9/h4H,10-11H2,1-3H3;3-4H,9-10H2,1-2H3.
What are the key properties of 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine?
3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine has a molecular weight of 286.42 g/mol, XLogP of 3.24, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 161457493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).