2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine

C13H18N4 — CID 138489685

IUPAC2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
SMILESCc1c(N)ccc(NCc2nccn2C)c1C
InChIInChI=1S/C13H18N4/c1-9-10(2)12(5-4-11(9)14)16-8-13-15-6-7-17(13)3/h4-7,16H,8,14H2,1-3H3
InChIKeyOVONCYVPBSGDQX-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.23
Rot. Bonds3

About 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine

2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine (PubChem CID 138489685) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
PubChem CID138489685
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
SMILESCc1c(N)ccc(NCc2nccn2C)c1C
InChIInChI=1S/C13H18N4/c1-9-10(2)12(5-4-11(9)14)16-8-13-15-6-7-17(13)3/h4-7,16H,8,14H2,1-3H3
InChIKeyOVONCYVPBSGDQX-UHFFFAOYSA-N
XLogP2.23
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62351719
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 63293527
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
5-fluoro-2-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088087
4-methyl-2-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,5-diamine
CID 79175761
6-methoxy-2-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,3-diamine
CID 115320795
N-[(1-methylimidazol-2-yl)methyl]naphthalen-1-amine
CID 43087970
2-ethoxy-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63678191
5-amino-6-[(1-methylimidazol-2-yl)methylamino]pyridine-2-carboxamide
CID 114406596
6-ethyl-5-methyl-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 135118772

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine (CID 138489685) is 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine is Cc1c(N)ccc(NCc2nccn2C)c1C.
What is the InChIKey of 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is OVONCYVPBSGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-9-10(2)12(5-4-11(9)14)16-8-13-15-6-7-17(13)3/h4-7,16H,8,14H2,1-3H3.
What are the key properties of 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 230.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 138489685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).