2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid

C12H15N3O2 — CID 66173148

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
SMILESCC(NC(C)c1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-7(13-8(2)12(16)17)11-14-9-5-3-4-6-10(9)15-11/h3-8,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyAXNDYUMKEUCYAG-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid

2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid (PubChem CID 66173148) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
PubChem CID66173148
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
SMILESCC(NC(C)c1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-7(13-8(2)12(16)17)11-14-9-5-3-4-6-10(9)15-11/h3-8,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyAXNDYUMKEUCYAG-UHFFFAOYSA-N
XLogP1.69
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239
propan-2-yl N-[1-(1H-benzimidazol-2-yl)ethyl]carbamate
CID 62668799
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-amino-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 110460891
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-phenylbutanamide
CID 41083085
3-[1-[1-(1H-benzimidazol-2-yl)ethylamino]ethyl]phenol
CID 62672139

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid (CID 66173148) is 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid is CC(NC(C)c1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid?
The InChIKey is AXNDYUMKEUCYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7(13-8(2)12(16)17)11-14-9-5-3-4-6-10(9)15-11/h3-8,13H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid?
2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid is sourced from PubChem (CID 66173148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).