N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline

C13H20N2O3 — CID 83002356

IUPACN-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
SMILESCCC(C)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H20N2O3/c1-5-10(4)14-11-6-7-12(15(16)17)13(8-11)18-9(2)3/h6-10,14H,5H2,1-4H3
InChIKeyYYZWTLCKUPSWLU-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.59
Rot. Bonds6

About N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline

N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline (PubChem CID 83002356) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
PubChem CID83002356
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
SMILESCCC(C)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H20N2O3/c1-5-10(4)14-11-6-7-12(15(16)17)13(8-11)18-9(2)3/h6-10,14H,5H2,1-4H3
InChIKeyYYZWTLCKUPSWLU-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.59
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

4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline (CID 83002356) is N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline is CCC(C)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is YYZWTLCKUPSWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-10(4)14-11-6-7-12(15(16)17)13(8-11)18-9(2)3/h6-10,14H,5H2,1-4H3.
What are the key properties of N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline?
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline has a molecular weight of 252.31 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 83002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).