1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid

C14H17N3O2 — CID 115243084

IUPAC1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C14H17N3O2/c18-13(19)14(4-5-14)8-15-6-3-10-1-2-11-12(7-10)17-9-16-11/h1-2,7,9,15H,3-6,8H2,(H,16,17)(H,18,19)
InChIKeyFUQZJUORWMLMCN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.56
Rot. Bonds6

About 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115243084) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115243084
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C14H17N3O2/c18-13(19)14(4-5-14)8-15-6-3-10-1-2-11-12(7-10)17-9-16-11/h1-2,7,9,15H,3-6,8H2,(H,16,17)(H,18,19)
InChIKeyFUQZJUORWMLMCN-UHFFFAOYSA-N
XLogP1.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 115219571
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
1-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136178
1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243068
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158058
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
N-[2-(3H-benzimidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 110791381
2-(3H-benzimidazol-5-yl)-N-(piperazin-1-ylmethyl)ethanamine
CID 115230151
1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246621
N-[2-(3H-benzimidazol-5-yl)ethyl]-3-methyl-3-phenylpiperidine-1-carboxamide
CID 46882876
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
N-[2-(3H-benzimidazol-5-yl)ethyl]benzenesulfonamide
CID 110791407

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid (CID 115243084) is 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNCCc2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FUQZJUORWMLMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-13(19)14(4-5-14)8-15-6-3-10-1-2-11-12(7-10)17-9-16-11/h1-2,7,9,15H,3-6,8H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115243084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).