5-butan-2-yloxy-2-nitroaniline

C10H14N2O3 — CID 106752012

IUPAC5-butan-2-yloxy-2-nitroaniline
SMILESCCC(C)Oc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H14N2O3/c1-3-7(2)15-8-4-5-10(12(13)14)9(11)6-8/h4-7H,3,11H2,1-2H3
InChIKeyKLOYLZCHDFMSGV-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.35
Rot. Bonds4

About 5-butan-2-yloxy-2-nitroaniline

5-butan-2-yloxy-2-nitroaniline (PubChem CID 106752012) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-butan-2-yloxy-2-nitroaniline.

Molecular Properties

Compound Name5-butan-2-yloxy-2-nitroaniline
PubChem CID106752012
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name5-butan-2-yloxy-2-nitroaniline
SMILESCCC(C)Oc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H14N2O3/c1-3-7(2)15-8-4-5-10(12(13)14)9(11)6-8/h4-7H,3,11H2,1-2H3
InChIKeyKLOYLZCHDFMSGV-UHFFFAOYSA-N
XLogP2.35
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-butan-2-yloxy-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963
4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
CID 142122426
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
CID 103488128
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
2-(3-chloro-4-nitrophenoxy)butanamide
CID 62899545
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-2-nitroaniline?
The IUPAC name of 5-butan-2-yloxy-2-nitroaniline (CID 106752012) is 5-butan-2-yloxy-2-nitroaniline.
What is the SMILES notation for 5-butan-2-yloxy-2-nitroaniline?
The canonical SMILES for 5-butan-2-yloxy-2-nitroaniline is CCC(C)Oc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-butan-2-yloxy-2-nitroaniline?
The InChIKey is KLOYLZCHDFMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-7(2)15-8-4-5-10(12(13)14)9(11)6-8/h4-7H,3,11H2,1-2H3.
What are the key properties of 5-butan-2-yloxy-2-nitroaniline?
5-butan-2-yloxy-2-nitroaniline has a molecular weight of 210.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-2-nitroaniline is sourced from PubChem (CID 106752012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).