N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine

C18H31N3O2 — CID 71107153

IUPACN-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine
SMILESCCCC(C)N(CCC(C)(CC)CC)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H31N3O2/c1-6-9-15(4)20(13-12-18(5,7-2)8-3)17-11-10-16(14-19-17)21(22)23/h10-11,14-15H,6-9,12-13H2,1-5H3
InChIKeySXFKJOKCTNJTLN-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.20
Rot. Bonds10

About N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine

N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine (PubChem CID 71107153) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine
PubChem CID71107153
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC NameN-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine
SMILESCCCC(C)N(CCC(C)(CC)CC)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H31N3O2/c1-6-9-15(4)20(13-12-18(5,7-2)8-3)17-11-10-16(14-19-17)21(22)23/h10-11,14-15H,6-9,12-13H2,1-5H3
InChIKeySXFKJOKCTNJTLN-UHFFFAOYSA-N
XLogP5.20
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,3-dimethylbutyl)-5-nitro-N-propylpyridin-2-amine
CID 20870569
N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
CID 95968534
5-nitro-2-pentan-2-yloxypyridine
CID 143371031
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine
CID 30639165
N-methyl-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 133356717
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
CID 133384023
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659
2-(2-chloropropyl)-5-nitropyridine
CID 63205077

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine?
The IUPAC name of N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine (CID 71107153) is N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine.
What is the SMILES notation for N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine?
The canonical SMILES for N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine is CCCC(C)N(CCC(C)(CC)CC)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine?
The InChIKey is SXFKJOKCTNJTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-9-15(4)20(13-12-18(5,7-2)8-3)17-11-10-16(14-19-17)21(22)23/h10-11,14-15H,6-9,12-13H2,1-5H3.
What are the key properties of N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine?
N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine has a molecular weight of 321.46 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine is sourced from PubChem (CID 71107153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).