N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide

C15H14N4O2 — CID 58673858

IUPACN-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc2nc(-c3cccc(CN)c3)n(O)c2c1
InChIInChI=1S/C15H14N4O2/c1-18(20)12-5-6-13-14(8-12)19(21)15(17-13)11-4-2-3-10(7-11)9-16/h2-8,21H,1,9,16H2
InChIKeyBNMOTPAETLZJTG-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.24
Rot. Bonds3

About N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide

N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide (PubChem CID 58673858) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
PubChem CID58673858
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC NameN-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc2nc(-c3cccc(CN)c3)n(O)c2c1
InChIInChI=1S/C15H14N4O2/c1-18(20)12-5-6-13-14(8-12)19(21)15(17-13)11-4-2-3-10(7-11)9-16/h2-8,21H,1,9,16H2
InChIKeyBNMOTPAETLZJTG-UHFFFAOYSA-N
XLogP2.24
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
CID 58673996
N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide
CID 58673674
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 11567570
[2-(3-chlorophenyl)-3-methylbenzimidazol-5-yl]methanamine
CID 104713110
1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 11163755
2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 59754361
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
CID 46945604
4-(6-ethyl-1-hydroxybenzimidazol-2-yl)aniline
CID 91426634

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The IUPAC name of N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide (CID 58673858) is N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide.
What is the SMILES notation for N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The canonical SMILES for N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide is C=[N+]([O-])c1ccc2nc(-c3cccc(CN)c3)n(O)c2c1.
What is the InChIKey of N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The InChIKey is BNMOTPAETLZJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-18(20)12-5-6-13-14(8-12)19(21)15(17-13)11-4-2-3-10(7-11)9-16/h2-8,21H,1,9,16H2.
What are the key properties of N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide has a molecular weight of 282.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide is sourced from PubChem (CID 58673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).