N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine

C16H17N5O2 — CID 133367384

IUPACN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
SMILESCc1ccnc(NCc2nc3cccc(C)c3n2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O2/c1-10-5-4-6-12-14(10)20(3)13(19-12)9-18-16-15(21(22)23)11(2)7-8-17-16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyBHXBRAWVTNELPP-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.11
Rot. Bonds4

About N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine

N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine (PubChem CID 133367384) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
PubChem CID133367384
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
SMILESCc1ccnc(NCc2nc3cccc(C)c3n2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O2/c1-10-5-4-6-12-14(10)20(3)13(19-12)9-18-16-15(21(22)23)11(2)7-8-17-16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyBHXBRAWVTNELPP-UHFFFAOYSA-N
XLogP3.11
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133443456
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline
CID 133367353
4-methyl-3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78966269
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
CID 133443453
2-[3-[(1,7-dimethylbenzimidazol-2-yl)methylamino]-2-oxopyrazin-1-yl]acetic acid
CID 167932709
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]ethanamine
CID 81455738
N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
CID 115637328
4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
1,1-dimethyl-2-(4-methyl-3-nitro-2-pyridinyl)hydrazine
CID 83025448
4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180

Frequently Asked Questions

What is the IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine (CID 133367384) is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine is Cc1ccnc(NCc2nc3cccc(C)c3n2C)c1[N+](=O)[O-].
What is the InChIKey of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
The InChIKey is BHXBRAWVTNELPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-5-4-6-12-14(10)20(3)13(19-12)9-18-16-15(21(22)23)11(2)7-8-17-16/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine has a molecular weight of 311.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 133367384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).