N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine

C15H14N4O2 — CID 103111773

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine
SMILESCc1c(CNc2nc3ccccc3[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O2/c1-10-11(5-4-8-14(10)19(20)21)9-16-15-17-12-6-2-3-7-13(12)18-15/h2-8H,9H2,1H3,(H2,16,17,18)
InChIKeyKTMPCOBNCDHVKK-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.39
Rot. Bonds4

About N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine

N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine (PubChem CID 103111773) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine
PubChem CID103111773
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine
SMILESCc1c(CNc2nc3ccccc3[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O2/c1-10-11(5-4-8-14(10)19(20)21)9-16-15-17-12-6-2-3-7-13(12)18-15/h2-8H,9H2,1H3,(H2,16,17,18)
InChIKeyKTMPCOBNCDHVKK-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

N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
N-[[2-(methoxymethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 60923540
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
N-[(2,4-dimethylphenyl)methyl]-1H-benzimidazol-2-amine
CID 115143837
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
N-[[2-(difluoromethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 154703945

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine (CID 103111773) is N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine is Cc1c(CNc2nc3ccccc3[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine?
The InChIKey is KTMPCOBNCDHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-11(5-4-8-14(10)19(20)21)9-16-15-17-12-6-2-3-7-13(12)18-15/h2-8H,9H2,1H3,(H2,16,17,18).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-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 N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 103111773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).