(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine

C12H14ClN3 — CID 83868081

IUPAC(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
SMILESC[C@H](N)c1nc2cccc(Cl)c2n1C1CC1
InChIInChI=1S/C12H14ClN3/c1-7(14)12-15-10-4-2-3-9(13)11(10)16(12)8-5-6-8/h2-4,7-8H,5-6,14H2,1H3/t7-/m0/s1
InChIKeyVGSOGTQSHIJDQO-ZETCQYMHSA-N
MW235.72 g/mol
LogP3.04
Rot. Bonds2

About (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine

(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine (PubChem CID 83868081) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
PubChem CID83868081
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
SMILESC[C@H](N)c1nc2cccc(Cl)c2n1C1CC1
InChIInChI=1S/C12H14ClN3/c1-7(14)12-15-10-4-2-3-9(13)11(10)16(12)8-5-6-8/h2-4,7-8H,5-6,14H2,1H3/t7-/m0/s1
InChIKeyVGSOGTQSHIJDQO-ZETCQYMHSA-N
XLogP3.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine?
The IUPAC name of (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine (CID 83868081) is (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine?
The canonical SMILES for (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine is C[C@H](N)c1nc2cccc(Cl)c2n1C1CC1.
What is the InChIKey of (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine?
The InChIKey is VGSOGTQSHIJDQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-7(14)12-15-10-4-2-3-9(13)11(10)16(12)8-5-6-8/h2-4,7-8H,5-6,14H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine?
(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine has a molecular weight of 235.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine is sourced from PubChem (CID 83868081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).