4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one

C14H19N3O — CID 82333004

IUPAC4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(C(C)N)nc2cc(C)ccc21
InChIInChI=1S/C14H19N3O/c1-9-4-5-13-12(8-9)16-14(11(3)15)17(13)7-6-10(2)18/h4-5,8,11H,6-7,15H2,1-3H3
InChIKeyDPRQWXGKZAPFEO-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.34
Rot. Bonds4

About 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one

4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one (PubChem CID 82333004) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
PubChem CID82333004
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(C(C)N)nc2cc(C)ccc21
InChIInChI=1S/C14H19N3O/c1-9-4-5-13-12(8-9)16-14(11(3)15)17(13)7-6-10(2)18/h4-5,8,11H,6-7,15H2,1-3H3
InChIKeyDPRQWXGKZAPFEO-UHFFFAOYSA-N
XLogP2.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-aminopentyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333098
1-[5-methyl-1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethanamine
CID 82332995
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one
CID 82334571
4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
CID 82332889
2-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491
1-amino-1-(1-ethyl-5-methylbenzimidazol-2-yl)propan-2-ol
CID 60785614
3-(2-chloro-5-methylbenzimidazol-1-yl)propanoic acid
CID 84799353
3-methyl-1-(5-methyl-1-pentylbenzimidazol-2-yl)butan-1-amine
CID 82333059
1-(5-methyl-1-pentylbenzimidazol-2-yl)butan-1-amine
CID 82333047
2-[2-(1-aminobutyl)-5-methylbenzimidazol-1-yl]ethanol
CID 82333051

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one (CID 82333004) is 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one is CC(=O)CCn1c(C(C)N)nc2cc(C)ccc21.
What is the InChIKey of 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
The InChIKey is DPRQWXGKZAPFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-4-5-13-12(8-9)16-14(11(3)15)17(13)7-6-10(2)18/h4-5,8,11H,6-7,15H2,1-3H3.
What are the key properties of 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one?
4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one has a molecular weight of 245.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 82333004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).