N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline

C15H24N2O3 — CID 80724491

IUPACN-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)CC(C)Nc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-10(2)6-12(5)16-13-7-14(17(18)19)9-15(8-13)20-11(3)4/h7-12,16H,6H2,1-5H3
InChIKeyOWISAZAIWWPPGU-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.23
Rot. Bonds7

About N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline

N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80724491) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
PubChem CID80724491
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)CC(C)Nc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-10(2)6-12(5)16-13-7-14(17(18)19)9-15(8-13)20-11(3)4/h7-12,16H,6H2,1-5H3
InChIKeyOWISAZAIWWPPGU-UHFFFAOYSA-N
XLogP4.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
3-nitro-5-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 80732659
3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 80731798
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline (CID 80724491) is N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline is CC(C)CC(C)Nc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is OWISAZAIWWPPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(2)6-12(5)16-13-7-14(17(18)19)9-15(8-13)20-11(3)4/h7-12,16H,6H2,1-5H3.
What are the key properties of N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline?
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 280.37 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80724491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).