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

C16H19N3O3 — CID 133339278

IUPACN-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCCOc1ccc(CNc2cc(C)c([N+](=O)[O-])cn2)cc1C
InChIInChI=1S/C16H19N3O3/c1-4-22-15-6-5-13(7-12(15)3)9-17-16-8-11(2)14(10-18-16)19(20)21/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyHCJPWBGSMHZUGA-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.62
Rot. Bonds6

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

N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133339278) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133339278
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCCOc1ccc(CNc2cc(C)c([N+](=O)[O-])cn2)cc1C
InChIInChI=1S/C16H19N3O3/c1-4-22-15-6-5-13(7-12(15)3)9-17-16-8-11(2)14(10-18-16)19(20)21/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyHCJPWBGSMHZUGA-UHFFFAOYSA-N
XLogP3.62
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
4-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]methyl]-5-nitropyridin-2-amine
CID 133422618
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133343558
N-[(4-ethoxy-3-methylphenyl)methyl]-6-methylpyrazin-2-amine
CID 133470930
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
CID 133329317
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931
1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea
CID 154749625
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
CID 114332551

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 133339278) is N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine is CCOc1ccc(CNc2cc(C)c([N+](=O)[O-])cn2)cc1C.
What is the InChIKey of N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is HCJPWBGSMHZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-15-6-5-13(7-12(15)3)9-17-16-8-11(2)14(10-18-16)19(20)21/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 301.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133339278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).