N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

C16H16N4O — CID 62949714

IUPACN-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESNCc1ccccc1CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H16N4O/c17-8-12-3-1-2-4-13(12)9-18-16(21)11-5-6-14-15(7-11)20-10-19-14/h1-7,10H,8-9,17H2,(H,18,21)(H,19,20)
InChIKeyKNKZZPURZWCTKZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.95
Rot. Bonds4

About N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 62949714) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID62949714
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESNCc1ccccc1CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H16N4O/c17-8-12-3-1-2-4-13(12)9-18-16(21)11-5-6-14-15(7-11)20-10-19-14/h1-7,10H,8-9,17H2,(H,18,21)(H,19,20)
InChIKeyKNKZZPURZWCTKZ-UHFFFAOYSA-N
XLogP1.95
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-[(4-hydroxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110473116
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 75434360
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 115991489
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 167876967
N-[(2-methylpyrimidin-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47292400
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110793668
3-N-[[2-(aminomethyl)phenyl]methyl]benzene-1,3-dicarboxamide
CID 62949892
N-[(3-chlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 2548252
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (CID 62949714) is N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is NCc1ccccc1CNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is KNKZZPURZWCTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-8-12-3-1-2-4-13(12)9-18-16(21)11-5-6-14-15(7-11)20-10-19-14/h1-7,10H,8-9,17H2,(H,18,21)(H,19,20).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 62949714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).