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

C13H18N4 — CID 63061895

IUPAC2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NCCc1nccn1C
InChIInChI=1S/C13H18N4/c1-10-11(14)4-3-5-12(10)15-7-6-13-16-8-9-17(13)2/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyHWLJLJOGJKNXGC-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.97
Rot. Bonds4

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

2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 63061895) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
PubChem CID63061895
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NCCc1nccn1C
InChIInChI=1S/C13H18N4/c1-10-11(14)4-3-5-12(10)15-7-6-13-16-8-9-17(13)2/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyHWLJLJOGJKNXGC-UHFFFAOYSA-N
XLogP1.97
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.97
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

2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496
2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 115992604
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
CID 80681480
2,3-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 138489685
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114531766
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
6-N-[2-(1-methylimidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106947957
5-methyl-2-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-2,3-diamine
CID 66278222
2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine (CID 63061895) is 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine is Cc1c(N)cccc1NCCc1nccn1C.
What is the InChIKey of 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is HWLJLJOGJKNXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-11(14)4-3-5-12(10)15-7-6-13-16-8-9-17(13)2/h3-5,8-9,15H,6-7,14H2,1-2H3.
What are the key properties of 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine?
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 230.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 63061895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).