4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one

C12H14ClN3O — CID 82332544

IUPAC4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(CN)nc2cc(Cl)ccc21
InChIInChI=1S/C12H14ClN3O/c1-8(17)4-5-16-11-3-2-9(13)6-10(11)15-12(16)7-14/h2-3,6H,4-5,7,14H2,1H3
InChIKeyKXXPOHZJDWKWAS-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.13
Rot. Bonds4

About 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one

4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one (PubChem CID 82332544) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
PubChem CID82332544
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(CN)nc2cc(Cl)ccc21
InChIInChI=1S/C12H14ClN3O/c1-8(17)4-5-16-11-3-2-9(13)6-10(11)15-12(16)7-14/h2-3,6H,4-5,7,14H2,1H3
InChIKeyKXXPOHZJDWKWAS-UHFFFAOYSA-N
XLogP2.13
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]methanamine
CID 82332532
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
5-(5-chloro-2-methylbenzimidazol-1-yl)pentan-2-one
CID 167596718
methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
CID 61292993
3-(2-amino-5-chlorobenzimidazol-1-yl)propanoic acid
CID 82359358
3-[2-(2-aminoethyl)-5-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308503
3-(5-chloro-1-hexylbenzimidazol-2-yl)propan-1-amine
CID 82332507
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one (CID 82332544) is 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one is CC(=O)CCn1c(CN)nc2cc(Cl)ccc21.
What is the InChIKey of 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one?
The InChIKey is KXXPOHZJDWKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(17)4-5-16-11-3-2-9(13)6-10(11)15-12(16)7-14/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one?
4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one has a molecular weight of 251.72 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 82332544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).