N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline

C15H24N2O3 — CID 103462587

IUPACN-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
SMILESCCC(C)(C)CNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C15H24N2O3/c1-6-15(4,5)10-16-12-7-8-13(17(18)19)14(9-12)20-11(2)3/h7-9,11,16H,6,10H2,1-5H3
InChIKeyDKPAKWBZXLPEJV-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.23
Rot. Bonds7

About N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline

N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline (PubChem CID 103462587) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
PubChem CID103462587
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
SMILESCCC(C)(C)CNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C15H24N2O3/c1-6-15(4,5)10-16-12-7-8-13(17(18)19)14(9-12)20-11(2)3/h7-9,11,16H,6,10H2,1-5H3
InChIKeyDKPAKWBZXLPEJV-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

2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline (CID 103462587) is N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline is CCC(C)(C)CNc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is DKPAKWBZXLPEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-6-15(4,5)10-16-12-7-8-13(17(18)19)14(9-12)20-11(2)3/h7-9,11,16H,6,10H2,1-5H3.
What are the key properties of N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline?
N-(2,2-dimethylbutyl)-4-nitro-3-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-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 103462587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).