2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine

C9H11N3 — CID 41504

IUPAC2-(benzimidazol-1-yl)ethanamine
SMILESC1=CC=C2C(=C1)N=CN2CCN
InChIInChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2
InChIKeyLXZGUUDIJIOTJB-UHFFFAOYSA-N
MW161.20 g/mol
LogP0.40
Rot. Bonds2

About 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine

2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine (PubChem CID 41504) has the molecular formula C9H11N3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)ethanamine.

Molecular Properties

Compound Name2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine
PubChem CID41504
Molecular FormulaC9H11N3
Molecular Weight161.20 g/mol
Exact Mass161.10
IUPAC Name2-(benzimidazol-1-yl)ethanamine
SMILESC1=CC=C2C(=C1)N=CN2CCN
InChIInChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2
InChIKeyLXZGUUDIJIOTJB-UHFFFAOYSA-N
XLogP0.40
TPSA43.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity149

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzimidazole
CID 5798
Benomyl
CID 28780
2-Aminobenzimidazole
CID 13624
Lerisetron
CID 65997
2-Methylbenzimidazole
CID 11984
5-Methylbenzimidazole
CID 11979
Benzimidazole, 2-butyl-
CID 22122
2-Ethylbenzimidazole
CID 15807
1H-Benzimidazole-2-methanamine
CID 145820
3-(1H-1,3-benzodiazol-1-yl)propanoic acid
CID 748256
2-tert-Butylbenzimidazole
CID 32366
2-(2'-Pyridyl)benzimidazole
CID 70821

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine?
The IUPAC name of 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine (CID 41504) is 2-(benzimidazol-1-yl)ethanamine.
What is the SMILES notation for 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine?
The canonical SMILES for 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine is C1=CC=C2C(=C1)N=CN2CCN.
What is the InChIKey of 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine?
The InChIKey is LXZGUUDIJIOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2.
What are the key properties of 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine?
2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine has a molecular weight of 161.20 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine is sourced from PubChem (CID 41504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).