[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine

C13H16ClN3 — CID 106870107

IUPAC[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine
SMILESCc1ccc(Cn2c(CN)cnc2C)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-9-3-4-11(13(14)5-9)8-17-10(2)16-7-12(17)6-15/h3-5,7H,6,8,15H2,1-2H3
InChIKeySSDRHMGXNXNCCG-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.66
Rot. Bonds3

About [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine

[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine (PubChem CID 106870107) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine
PubChem CID106870107
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine
SMILESCc1ccc(Cn2c(CN)cnc2C)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-9-3-4-11(13(14)5-9)8-17-10(2)16-7-12(17)6-15/h3-5,7H,6,8,15H2,1-2H3
InChIKeySSDRHMGXNXNCCG-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine?
The IUPAC name of [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine (CID 106870107) is [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine.
What is the SMILES notation for [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine?
The canonical SMILES for [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine is Cc1ccc(Cn2c(CN)cnc2C)c(Cl)c1.
What is the InChIKey of [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine?
The InChIKey is SSDRHMGXNXNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-3-4-11(13(14)5-9)8-17-10(2)16-7-12(17)6-15/h3-5,7H,6,8,15H2,1-2H3.
What are the key properties of [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine?
[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine has a molecular weight of 249.75 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine is sourced from PubChem (CID 106870107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).