1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol

C16H16ClN3O — CID 62595654

IUPAC1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol
SMILESCC(O)c1nc2cc(N)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O/c1-10(21)16-19-14-8-13(18)5-6-15(14)20(16)9-11-3-2-4-12(17)7-11/h2-8,10,21H,9,18H2,1H3
InChIKeyTXMJSVIUYJQXDB-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.37
Rot. Bonds3

About 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol

1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol (PubChem CID 62595654) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol
PubChem CID62595654
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol
SMILESCC(O)c1nc2cc(N)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O/c1-10(21)16-19-14-8-13(18)5-6-15(14)20(16)9-11-3-2-4-12(17)7-11/h2-8,10,21H,9,18H2,1H3
InChIKeyTXMJSVIUYJQXDB-UHFFFAOYSA-N
XLogP3.37
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 62533806
1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine
CID 62533807
1-benzyl-2-propan-2-ylbenzimidazol-5-amine
CID 43830828
1-[5-amino-1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethanol
CID 62591100
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
1-[5-amino-1-[2-(furan-2-yl)ethyl]benzimidazol-2-yl]ethanol
CID 62594347
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]ethanol
CID 42904099
1-[5-amino-1-(2-chlorophenyl)benzimidazol-2-yl]ethanol
CID 62596168
1-[5-amino-1-(cyclobutylmethyl)benzimidazol-2-yl]ethanol
CID 62595452
1-[5-amino-1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
CID 55091268
4-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]butanamide
CID 55091707
3-[5-chloro-2-(1-hydroxyethyl)benzimidazol-1-yl]propan-1-ol
CID 46308438

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol?
The IUPAC name of 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol (CID 62595654) is 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol is CC(O)c1nc2cc(N)ccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol?
The InChIKey is TXMJSVIUYJQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-10(21)16-19-14-8-13(18)5-6-15(14)20(16)9-11-3-2-4-12(17)7-11/h2-8,10,21H,9,18H2,1H3.
What are the key properties of 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol?
1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol has a molecular weight of 301.78 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 62595654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).