3-butoxy-5-methylaniline

C11H17NO — CID 112648427

IUPAC3-butoxy-5-methylaniline
SMILESCCCCOc1cc(C)cc(N)c1
InChIInChI=1S/C11H17NO/c1-3-4-5-13-11-7-9(2)6-10(12)8-11/h6-8H,3-5,12H2,1-2H3
InChIKeyAATATQJULNDILU-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.76
Rot. Bonds4

About 3-butoxy-5-methylaniline

3-butoxy-5-methylaniline (PubChem CID 112648427) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-butoxy-5-methylaniline.

Molecular Properties

Compound Name3-butoxy-5-methylaniline
PubChem CID112648427
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-butoxy-5-methylaniline
SMILESCCCCOc1cc(C)cc(N)c1
InChIInChI=1S/C11H17NO/c1-3-4-5-13-11-7-9(2)6-10(12)8-11/h6-8H,3-5,12H2,1-2H3
InChIKeyAATATQJULNDILU-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'}

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Related Compounds

1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
3-ethoxy-5-methylaniline
CID 67863452
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
1,3,5-tributoxybenzene
CID 15933337
3-(4-butylphenoxy)-5-methylaniline
CID 112648538
3-(methoxymethoxy)-5-methylaniline
CID 143853876
3-(3-methoxy-3-methylbutoxy)-5-methylaniline
CID 106664947
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
2,4,6-tributoxyaniline
CID 130240432
3-bromo-5-octoxyaniline
CID 103588114
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-methylaniline?
The IUPAC name of 3-butoxy-5-methylaniline (CID 112648427) is 3-butoxy-5-methylaniline.
What is the SMILES notation for 3-butoxy-5-methylaniline?
The canonical SMILES for 3-butoxy-5-methylaniline is CCCCOc1cc(C)cc(N)c1.
What is the InChIKey of 3-butoxy-5-methylaniline?
The InChIKey is AATATQJULNDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-5-13-11-7-9(2)6-10(12)8-11/h6-8H,3-5,12H2,1-2H3.
What are the key properties of 3-butoxy-5-methylaniline?
3-butoxy-5-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 3-butoxy-5-methylaniline is sourced from PubChem (CID 112648427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).