3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine

C12H19N3O3 — CID 115618354

IUPAC3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCCOCC(C)C
InChIInChI=1S/C12H19N3O3/c1-9(2)8-18-5-4-13-12-10(3)6-11(7-14-12)15(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)
InChIKeyYURXZDAGLPRNPS-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.38
Rot. Bonds7

About 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine

3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine (PubChem CID 115618354) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine
PubChem CID115618354
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCCOCC(C)C
InChIInChI=1S/C12H19N3O3/c1-9(2)8-18-5-4-13-12-10(3)6-11(7-14-12)15(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)
InChIKeyYURXZDAGLPRNPS-UHFFFAOYSA-N
XLogP2.38
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.38
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

3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
CID 115671729
N-(3-methoxypropyl)-3-methyl-5-nitropyridin-2-amine
CID 62477722
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
5-bromo-3-methyl-N-[3-(2-methylpropoxy)propyl]pyridin-2-amine
CID 113252097

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine (CID 115618354) is 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCCOCC(C)C.
What is the InChIKey of 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine?
The InChIKey is YURXZDAGLPRNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(2)8-18-5-4-13-12-10(3)6-11(7-14-12)15(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine?
3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine has a molecular weight of 253.30 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 115618354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).