N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine

C13H21N3O3 — CID 104624078

IUPACN-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine
SMILESCOCCC(C)(C)CNc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C13H21N3O3/c1-10-7-12(14-8-11(10)16(17)18)15-9-13(2,3)5-6-19-4/h7-8H,5-6,9H2,1-4H3,(H,14,15)
InChIKeyGTZFEAQOJRTLDO-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.77
Rot. Bonds7

About N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine

N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104624078) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104624078
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine
SMILESCOCCC(C)(C)CNc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C13H21N3O3/c1-10-7-12(14-8-11(10)16(17)18)15-9-13(2,3)5-6-19-4/h7-8H,5-6,9H2,1-4H3,(H,14,15)
InChIKeyGTZFEAQOJRTLDO-UHFFFAOYSA-N
XLogP2.77
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.77
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

N-(2-methoxy-2-methylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 115669177
N-(2-methoxyethyl)-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetamide
CID 112696061
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
CID 133329317
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
2-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)-2-N-(1-phenylethyl)propane-1,2-diamine
CID 133329292
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
4-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 115669034
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
2-(3-chlorophenyl)-1-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133473068

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine (CID 104624078) is N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine is COCCC(C)(C)CNc1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is GTZFEAQOJRTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-7-12(14-8-11(10)16(17)18)15-9-13(2,3)5-6-19-4/h7-8H,5-6,9H2,1-4H3,(H,14,15).
What are the key properties of N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine?
N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 267.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104624078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).