4-butoxy-2-methylaniline

C11H17NO — CID 16785213

IUPAC4-butoxy-2-methylaniline
SMILESCCCCOc1ccc(N)c(C)c1
InChIInChI=1S/C11H17NO/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,3-4,7,12H2,1-2H3
InChIKeyOBQQJOIBIBZNAR-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.76
Rot. Bonds4

About 4-butoxy-2-methylaniline

4-butoxy-2-methylaniline (PubChem CID 16785213) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-butoxy-2-methylaniline.

Molecular Properties

Compound Name4-butoxy-2-methylaniline
PubChem CID16785213
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-butoxy-2-methylaniline
SMILESCCCCOc1ccc(N)c(C)c1
InChIInChI=1S/C11H17NO/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,3-4,7,12H2,1-2H3
InChIKeyOBQQJOIBIBZNAR-UHFFFAOYSA-N
XLogP2.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-butoxy-2-methylaniline 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

CID 3293
CID 3293
CID 9076
CID 9076
CID 38360
CID 38360
CID 22860
CID 22860
CID 7610
CID 7610
CID 20352
CID 20352
CID 79330
CID 79330
CID 162461
CID 162461
CID 78221
CID 78221
CID 86013
CID 86013
CID 151352
CID 151352
CID 459249
CID 459249

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-methylaniline?
The IUPAC name of 4-butoxy-2-methylaniline (CID 16785213) is 4-butoxy-2-methylaniline.
What is the SMILES notation for 4-butoxy-2-methylaniline?
The canonical SMILES for 4-butoxy-2-methylaniline is CCCCOc1ccc(N)c(C)c1.
What is the InChIKey of 4-butoxy-2-methylaniline?
The InChIKey is OBQQJOIBIBZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,3-4,7,12H2,1-2H3.
What are the key properties of 4-butoxy-2-methylaniline?
4-butoxy-2-methylaniline has a molecular weight of 179.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-methylaniline is sourced from PubChem (CID 16785213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).