(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine

C13H16ClN3 — CID 114272933

IUPAC(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine
SMILESCCn1cnc(C(N)c2cccc(C)c2Cl)c1
InChIInChI=1S/C13H16ClN3/c1-3-17-7-11(16-8-17)13(15)10-6-4-5-9(2)12(10)14/h4-8,13H,3,15H2,1-2H3
InChIKeySAQHOBNUTNNBGQ-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.91
Rot. Bonds3

About (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine

(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine (PubChem CID 114272933) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine
PubChem CID114272933
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine
SMILESCCn1cnc(C(N)c2cccc(C)c2Cl)c1
InChIInChI=1S/C13H16ClN3/c1-3-17-7-11(16-8-17)13(15)10-6-4-5-9(2)12(10)14/h4-8,13H,3,15H2,1-2H3
InChIKeySAQHOBNUTNNBGQ-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine?
The IUPAC name of (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine (CID 114272933) is (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine.
What is the SMILES notation for (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine?
The canonical SMILES for (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine is CCn1cnc(C(N)c2cccc(C)c2Cl)c1.
What is the InChIKey of (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine?
The InChIKey is SAQHOBNUTNNBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-17-7-11(16-8-17)13(15)10-6-4-5-9(2)12(10)14/h4-8,13H,3,15H2,1-2H3.
What are the key properties of (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine?
(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine has a molecular weight of 249.75 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine is sourced from PubChem (CID 114272933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).