N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine

C17H18ClN3O — CID 53274260

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C17H18ClN3O/c1-22-14-5-2-12(3-6-14)8-9-19-11-17-20-15-7-4-13(18)10-16(15)21-17/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyCLVXQTQZIDQNQF-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.56
Rot. Bonds6

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 53274260) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID53274260
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C17H18ClN3O/c1-22-14-5-2-12(3-6-14)8-9-19-11-17-20-15-7-4-13(18)10-16(15)21-17/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyCLVXQTQZIDQNQF-UHFFFAOYSA-N
XLogP3.56
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 53398953
2-(6-methoxy-1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 82337004
5,6-dichloro-2-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole
CID 82005586
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337147
2-(6-methoxy-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 72942363
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]hexan-1-amine
CID 82336889
(2R)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 95203794
2-[(4-methoxyphenyl)methyl]-6-methyl-1H-benzimidazole
CID 924813
2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 66526945
2-(6-chloro-1H-benzimidazol-2-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
CID 131948284
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine (CID 53274260) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is CLVXQTQZIDQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-22-14-5-2-12(3-6-14)8-9-19-11-17-20-15-7-4-13(18)10-16(15)21-17/h2-7,10,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 315.80 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 53274260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).