3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid

C14H19N3O2 — CID 82336431

IUPAC3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid
SMILESCCC(c1nc2ccccc2[nH]1)N(C)CCC(=O)O
InChIInChI=1S/C14H19N3O2/c1-3-12(17(2)9-8-13(18)19)14-15-10-6-4-5-7-11(10)16-14/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyFRSNPOVLERKLJM-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.42
Rot. Bonds6

About 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid

3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid (PubChem CID 82336431) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid
PubChem CID82336431
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid
SMILESCCC(c1nc2ccccc2[nH]1)N(C)CCC(=O)O
InChIInChI=1S/C14H19N3O2/c1-3-12(17(2)9-8-13(18)19)14-15-10-6-4-5-7-11(10)16-14/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyFRSNPOVLERKLJM-UHFFFAOYSA-N
XLogP2.42
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)propyl]-N-methylbutan-1-amine
CID 82336426
1-(1H-benzimidazol-2-yl)-N-butyl-N-methylethane-1,2-diamine
CID 112514528
3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid
CID 142267067
3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid
CID 60988746
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4-oxo-4-phenylbutanamide
CID 95175043
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
CID 82336086
3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
CID 61011313
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylbutanamide
CID 43889826
1-(1H-benzimidazol-2-yl)-N,N-diethylethane-1,2-diamine
CID 54300780

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid (CID 82336431) is 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid is CCC(c1nc2ccccc2[nH]1)N(C)CCC(=O)O.
What is the InChIKey of 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid?
The InChIKey is FRSNPOVLERKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-12(17(2)9-8-13(18)19)14-15-10-6-4-5-7-11(10)16-14/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid?
3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid is sourced from PubChem (CID 82336431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).