N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine

C15H17N3O2 — CID 103704940

IUPACN-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
SMILESCCc1ccc(CNc2ncc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O2/c1-3-12-4-6-13(7-5-12)10-17-15-14(18(19)20)8-11(2)9-16-15/h4-9H,3,10H2,1-2H3,(H,16,17)
InChIKeyCBNWGDOHCPVFIY-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.47
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine

N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine (PubChem CID 103704940) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
PubChem CID103704940
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
SMILESCCc1ccc(CNc2ncc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O2/c1-3-12-4-6-13(7-5-12)10-17-15-14(18(19)20)8-11(2)9-16-15/h4-9H,3,10H2,1-2H3,(H,16,17)
InChIKeyCBNWGDOHCPVFIY-UHFFFAOYSA-N
XLogP3.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
5-methyl-3-nitro-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
CID 79493627
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 103883727
1-N-(5-methyl-3-nitro-2-pyridinyl)butane-1,2-diamine
CID 66279624
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 79035565
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 66279394
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909
N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine
CID 116650490

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine (CID 103704940) is N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine is CCc1ccc(CNc2ncc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine?
The InChIKey is CBNWGDOHCPVFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-12-4-6-13(7-5-12)10-17-15-14(18(19)20)8-11(2)9-16-15/h4-9H,3,10H2,1-2H3,(H,16,17).
What are the key properties of N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine?
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine has a molecular weight of 271.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 103704940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).