3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline

C22H31NO3 — CID 54802121

IUPAC3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCCOCCOc1cccc(NCc2ccccc2OCCC(C)C)c1
InChIInChI=1S/C22H31NO3/c1-4-24-14-15-25-21-10-7-9-20(16-21)23-17-19-8-5-6-11-22(19)26-13-12-18(2)3/h5-11,16,18,23H,4,12-15,17H2,1-3H3
InChIKeyBXQDNWHHNRZGDY-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.14
Rot. Bonds12

About 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline

3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline (PubChem CID 54802121) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline
PubChem CID54802121
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCCOCCOc1cccc(NCc2ccccc2OCCC(C)C)c1
InChIInChI=1S/C22H31NO3/c1-4-24-14-15-25-21-10-7-9-20(16-21)23-17-19-8-5-6-11-22(19)26-13-12-18(2)3/h5-11,16,18,23H,4,12-15,17H2,1-3H3
InChIKeyBXQDNWHHNRZGDY-UHFFFAOYSA-N
XLogP5.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline 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

3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800547
N-[2-(2-ethoxyethoxy)phenyl]-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54824535
N-[(2-ethoxyphenyl)methyl]-3-propoxyaniline
CID 43693650
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
3-(2-ethoxyethoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54801785
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
4-chloro-N-[[2-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54796330
3-(2-ethoxyethoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17139676
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907
N-[2-(2-chlorophenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802134

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline (CID 54802121) is 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline is CCOCCOc1cccc(NCc2ccccc2OCCC(C)C)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline?
The InChIKey is BXQDNWHHNRZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-24-14-15-25-21-10-7-9-20(16-21)23-17-19-8-5-6-11-22(19)26-13-12-18(2)3/h5-11,16,18,23H,4,12-15,17H2,1-3H3.
What are the key properties of 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline?
3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline has a molecular weight of 357.49 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54802121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).