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

C16H19N3O3 — CID 133329317

IUPAC4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
SMILESCc1ccccc1OCCCNc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C16H19N3O3/c1-12-6-3-4-7-15(12)22-9-5-8-17-16-10-13(2)14(11-18-16)19(20)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyLDMZLJZSMREFEA-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.49
Rot. Bonds7

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

4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine (PubChem CID 133329317) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
PubChem CID133329317
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
SMILESCc1ccccc1OCCCNc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C16H19N3O3/c1-12-6-3-4-7-15(12)22-9-5-8-17-16-10-13(2)14(11-18-16)19(20)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyLDMZLJZSMREFEA-UHFFFAOYSA-N
XLogP3.49
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-nitro-N-(3-phenoxypropyl)pyridin-2-amine
CID 83266871
4-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitropyridin-2-amine
CID 79165242
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
N-(3-ethoxypropyl)-5-methyl-4-nitropyridin-2-amine
CID 83269938
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
5-methyl-4-nitro-N-(3-propoxypropyl)pyridin-2-amine
CID 83266664
4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
CID 79176492
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine?
The IUPAC name of 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine (CID 133329317) is 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine?
The canonical SMILES for 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine is Cc1ccccc1OCCCNc1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine?
The InChIKey is LDMZLJZSMREFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12-6-3-4-7-15(12)22-9-5-8-17-16-10-13(2)14(11-18-16)19(20)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine?
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine has a molecular weight of 301.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133329317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).