3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline

C19H25NO2 — CID 54800729

IUPAC3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
SMILESCCCCOc1cccc(NCCOc2ccccc2C)c1
InChIInChI=1S/C19H25NO2/c1-3-4-13-21-18-10-7-9-17(15-18)20-12-14-22-19-11-6-5-8-16(19)2/h5-11,15,20H,3-4,12-14H2,1-2H3
InChIKeyDFQHWLMJEMHQKU-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.66
Rot. Bonds9

About 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline

3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline (PubChem CID 54800729) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
PubChem CID54800729
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
SMILESCCCCOc1cccc(NCCOc2ccccc2C)c1
InChIInChI=1S/C19H25NO2/c1-3-4-13-21-18-10-7-9-17(15-18)20-12-14-22-19-11-6-5-8-16(19)2/h5-11,15,20H,3-4,12-14H2,1-2H3
InChIKeyDFQHWLMJEMHQKU-UHFFFAOYSA-N
XLogP4.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.66
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-(3,5-dimethylphenoxy)ethyl]aniline
CID 54800670
3-butoxy-N-octylaniline
CID 54800685
3-methoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096032
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
N'-(2,6-dimethylphenyl)-N-(3-propoxyphenyl)ethane-1,2-diamine
CID 54810103
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-phenylethoxy)aniline
CID 54802531
N-[2-(2-methylphenyl)ethyl]-3-propoxyaniline
CID 54800496
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline?
The IUPAC name of 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline (CID 54800729) is 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline?
The canonical SMILES for 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline is CCCCOc1cccc(NCCOc2ccccc2C)c1.
What is the InChIKey of 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline?
The InChIKey is DFQHWLMJEMHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-4-13-21-18-10-7-9-17(15-18)20-12-14-22-19-11-6-5-8-16(19)2/h5-11,15,20H,3-4,12-14H2,1-2H3.
What are the key properties of 3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline?
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline has a molecular weight of 299.41 g/mol, XLogP of 4.66, 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-(2-methylphenoxy)ethyl]aniline is sourced from PubChem (CID 54800729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).