2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine

C15H14N4O2 — CID 43232967

IUPAC2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NCc3cccc([N+](=O)[O-])c3)cc2[nH]1
InChIInChI=1S/C15H14N4O2/c1-10-17-14-6-5-12(8-15(14)18-10)16-9-11-3-2-4-13(7-11)19(20)21/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeySZKDPTUMWVXUIH-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.39
Rot. Bonds4

About 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine

2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine (PubChem CID 43232967) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine
PubChem CID43232967
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NCc3cccc([N+](=O)[O-])c3)cc2[nH]1
InChIInChI=1S/C15H14N4O2/c1-10-17-14-6-5-12(8-15(14)18-10)16-9-11-3-2-4-13(7-11)19(20)21/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeySZKDPTUMWVXUIH-UHFFFAOYSA-N
XLogP3.39
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62121977
N-[(2-ethylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62392283
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
N-(furan-3-ylmethyl)-2-methyl-3H-benzimidazol-5-amine
CID 55163006
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzamide
CID 43791195
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine (CID 43232967) is 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine is Cc1nc2ccc(NCc3cccc([N+](=O)[O-])c3)cc2[nH]1.
What is the InChIKey of 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine?
The InChIKey is SZKDPTUMWVXUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-17-14-6-5-12(8-15(14)18-10)16-9-11-3-2-4-13(7-11)19(20)21/h2-8,16H,9H2,1H3,(H,17,18).
What are the key properties of 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine?
2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine has a molecular weight of 282.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 43232967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).