3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid

C14H19N3O2 — CID 82067392

IUPAC3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid
SMILESCCCCc1nc2c(N)cccc2n1CCC(=O)O
InChIInChI=1S/C14H19N3O2/c1-2-3-7-12-16-14-10(15)5-4-6-11(14)17(12)9-8-13(18)19/h4-6H,2-3,7-9,15H2,1H3,(H,18,19)
InChIKeyWQMACWICQSOGMI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.44
Rot. Bonds6

About 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid

3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid (PubChem CID 82067392) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid
PubChem CID82067392
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid
SMILESCCCCc1nc2c(N)cccc2n1CCC(=O)O
InChIInChI=1S/C14H19N3O2/c1-2-3-7-12-16-14-10(15)5-4-6-11(14)17(12)9-8-13(18)19/h4-6H,2-3,7-9,15H2,1H3,(H,18,19)
InChIKeyWQMACWICQSOGMI-UHFFFAOYSA-N
XLogP2.44
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82068264
2-(4-amino-2-propylbenzimidazol-1-yl)acetic acid
CID 67202043
2-butyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-4-amine
CID 82067397
2-butyl-1-(methoxymethyl)benzimidazol-4-amine
CID 82067390
2-(4-amino-2-ethylbenzimidazol-1-yl)acetic acid
CID 82067202
2-(2-methylpropyl)-1-pentylbenzimidazol-4-amine
CID 82067689
1-butyl-2-(2-methylpropyl)benzimidazol-4-amine
CID 82067688
3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82068172
1-benzyl-2-propylbenzimidazol-4-amine
CID 82067310
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)acetic acid
CID 82067548
2-(4-methylphenyl)-1-pentylbenzimidazol-4-amine
CID 82067840

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid (CID 82067392) is 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid is CCCCc1nc2c(N)cccc2n1CCC(=O)O.
What is the InChIKey of 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid?
The InChIKey is WQMACWICQSOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-7-12-16-14-10(15)5-4-6-11(14)17(12)9-8-13(18)19/h4-6H,2-3,7-9,15H2,1H3,(H,18,19).
What are the key properties of 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid?
3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 82067392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).