N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine

C16H17N5O2 — CID 133443456

IUPACN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1nc2cccc(C)c2n1C
InChIInChI=1S/C16H17N5O2/c1-10-5-4-6-13-15(10)20(3)14(19-13)9-18-16-11(2)7-12(8-17-16)21(22)23/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyITZKGNVNRVWSAO-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.11
Rot. Bonds4

About N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine

N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine (PubChem CID 133443456) 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]-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine
PubChem CID133443456
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1nc2cccc(C)c2n1C
InChIInChI=1S/C16H17N5O2/c1-10-5-4-6-13-15(10)20(3)14(19-13)9-18-16-11(2)7-12(8-17-16)21(22)23/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyITZKGNVNRVWSAO-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]-2,4-dinitroaniline
CID 133367353
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
CID 133367384
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
CID 133443453
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-amine
CID 133415000
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
N-(furan-3-ylmethyl)-3-methyl-5-nitropyridin-2-amine
CID 113234160
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]ethanamine
CID 81455738
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127

Frequently Asked Questions

What is the IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine (CID 133443456) is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCc1nc2cccc(C)c2n1C.
What is the InChIKey of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
The InChIKey is ITZKGNVNRVWSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-5-4-6-13-15(10)20(3)14(19-13)9-18-16-11(2)7-12(8-17-16)21(22)23/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-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]-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133443456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).