1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine

C12H14ClN3 — CID 106816903

IUPAC1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
SMILESCc1ccc(CNCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-9-2-3-10(4-12(9)13)5-14-6-11-7-15-8-16-11/h2-4,7-8,14H,5-6H2,1H3,(H,15,16)
InChIKeyZDVIXUFUBOWCEL-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine

1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine (PubChem CID 106816903) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
PubChem CID106816903
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
SMILESCc1ccc(CNCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-9-2-3-10(4-12(9)13)5-14-6-11-7-15-8-16-11/h2-4,7-8,14H,5-6H2,1H3,(H,15,16)
InChIKeyZDVIXUFUBOWCEL-UHFFFAOYSA-N
XLogP2.66
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine (CID 106816903) is 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine is Cc1ccc(CNCc2cnc[nH]2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
The InChIKey is ZDVIXUFUBOWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9-2-3-10(4-12(9)13)5-14-6-11-7-15-8-16-11/h2-4,7-8,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine has a molecular weight of 235.72 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine is sourced from PubChem (CID 106816903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).