1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine

C12H14ClN3 — CID 114702831

IUPAC1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine
SMILESCc1ccc(-n2cncc2C(C)N)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-8-3-4-10(5-11(8)13)16-7-15-6-12(16)9(2)14/h3-7,9H,14H2,1-2H3
InChIKeyNLDAOAWUTAYRFN-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.85
Rot. Bonds2

About 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine

1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine (PubChem CID 114702831) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine
PubChem CID114702831
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine
SMILESCc1ccc(-n2cncc2C(C)N)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-8-3-4-10(5-11(8)13)16-7-15-6-12(16)9(2)14/h3-7,9H,14H2,1-2H3
InChIKeyNLDAOAWUTAYRFN-UHFFFAOYSA-N
XLogP2.85
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine (CID 114702831) is 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine is Cc1ccc(-n2cncc2C(C)N)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine?
The InChIKey is NLDAOAWUTAYRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-3-4-10(5-11(8)13)16-7-15-6-12(16)9(2)14/h3-7,9H,14H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine?
1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine has a molecular weight of 235.72 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 114702831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).