3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline

C20H27NO2 — CID 54800670

IUPAC3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
SMILESCCCCOc1cccc(NCCOc2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H27NO2/c1-4-5-10-22-19-8-6-7-18(15-19)21-9-11-23-20-13-16(2)12-17(3)14-20/h6-8,12-15,21H,4-5,9-11H2,1-3H3
InChIKeyNOADJYVETIGDSW-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.97
Rot. Bonds9

About 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline

3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline (PubChem CID 54800670) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
PubChem CID54800670
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
SMILESCCCCOc1cccc(NCCOc2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H27NO2/c1-4-5-10-22-19-8-6-7-18(15-19)21-9-11-23-20-13-16(2)12-17(3)14-20/h6-8,12-15,21H,4-5,9-11H2,1-3H3
InChIKeyNOADJYVETIGDSW-UHFFFAOYSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729
N-[2-(3,5-dimethylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801279
3-butoxy-N-octylaniline
CID 54800685
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54801700
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline
CID 54796472
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
N'-(3,5-dimethylphenyl)-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54807611
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline (CID 54800670) is 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline is CCCCOc1cccc(NCCOc2cc(C)cc(C)c2)c1.
What is the InChIKey of 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
The InChIKey is NOADJYVETIGDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-5-10-22-19-8-6-7-18(15-19)21-9-11-23-20-13-16(2)12-17(3)14-20/h6-8,12-15,21H,4-5,9-11H2,1-3H3.
What are the key properties of 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline has a molecular weight of 313.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 54800670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).