4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine

C17H22N4O3 — CID 69237209

IUPAC4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine
SMILESCCc1cccc(C)c1CNc1cc(OC)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O3/c1-5-12-8-6-7-11(2)13(12)10-19-14-9-15(24-4)20-17(18-3)16(14)21(22)23/h6-9H,5,10H2,1-4H3,(H2,18,19,20)
InChIKeyCWKBWEDOHMRTCI-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.52
Rot. Bonds7

About 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine

4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine (PubChem CID 69237209) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine
PubChem CID69237209
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine
SMILESCCc1cccc(C)c1CNc1cc(OC)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O3/c1-5-12-8-6-7-11(2)13(12)10-19-14-9-15(24-4)20-17(18-3)16(14)21(22)23/h6-9H,5,10H2,1-4H3,(H2,18,19,20)
InChIKeyCWKBWEDOHMRTCI-UHFFFAOYSA-N
XLogP3.52
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
N-[(3-ethyl-2-pyridinyl)methyl]-6-methoxy-3-nitropyridin-2-amine
CID 82736234
N-methyl-3-[(3-methyl-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466380
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
5-chloro-N-[(2-ethyl-6-methylphenyl)methyl]-2,3-dimethylimidazo[4,5-b]pyridin-7-amine
CID 86620286
N,6-dimethyl-2-[(3-methyl-2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80664084
4-methoxy-6-methyl-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112691004
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine?
The IUPAC name of 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine (CID 69237209) is 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine?
The canonical SMILES for 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine is CCc1cccc(C)c1CNc1cc(OC)nc(NC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine?
The InChIKey is CWKBWEDOHMRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-5-12-8-6-7-11(2)13(12)10-19-14-9-15(24-4)20-17(18-3)16(14)21(22)23/h6-9H,5,10H2,1-4H3,(H2,18,19,20).
What are the key properties of 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine?
4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine has a molecular weight of 330.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 69237209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).