1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine

C17H18ClN3 — CID 106816789

IUPAC1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C17H18ClN3/c1-11-7-8-13(9-14(11)18)10-19-12(2)17-20-15-5-3-4-6-16(15)21-17/h3-9,12,19H,10H2,1-2H3,(H,20,21)
InChIKeyJAWVSZJTWJBXFV-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.38
Rot. Bonds4

About 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine

1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 106816789) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID106816789
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C17H18ClN3/c1-11-7-8-13(9-14(11)18)10-19-12(2)17-20-15-5-3-4-6-16(15)21-17/h3-9,12,19H,10H2,1-2H3,(H,20,21)
InChIKeyJAWVSZJTWJBXFV-UHFFFAOYSA-N
XLogP4.38
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 60664241
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
CID 114452848
1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60664275
1-(1H-benzimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66397290
1-(1H-benzimidazol-2-yl)-N-[(5-chlorofuran-2-yl)methyl]ethanamine
CID 60665126
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate
CID 46982568
1-(1H-benzimidazol-2-yl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 63668582
1-(1H-benzimidazol-2-yl)-N-[(5-bromofuran-2-yl)methyl]ethanamine
CID 55023348
1-(1H-benzimidazol-2-yl)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62747856
1-(1H-benzimidazol-2-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 62673725
5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608892

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine (CID 106816789) is 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine is Cc1ccc(CNC(C)c2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is JAWVSZJTWJBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-11-7-8-13(9-14(11)18)10-19-12(2)17-20-15-5-3-4-6-16(15)21-17/h3-9,12,19H,10H2,1-2H3,(H,20,21).
What are the key properties of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine has a molecular weight of 299.81 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 106816789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).