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

C26H31NO3 — CID 54800929

IUPAC3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESCC(C)CCOc1cccc(NCc2ccccc2OCCOc2ccccc2)c1
InChIInChI=1S/C26H31NO3/c1-21(2)15-16-28-25-13-8-10-23(19-25)27-20-22-9-6-7-14-26(22)30-18-17-29-24-11-4-3-5-12-24/h3-14,19,21,27H,15-18,20H2,1-2H3
InChIKeySNDLHHBYNKWUGM-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.18
Rot. Bonds12

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

3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54800929) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54800929
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESCC(C)CCOc1cccc(NCc2ccccc2OCCOc2ccccc2)c1
InChIInChI=1S/C26H31NO3/c1-21(2)15-16-28-25-13-8-10-23(19-25)27-20-22-9-6-7-14-26(22)30-18-17-29-24-11-4-3-5-12-24/h3-14,19,21,27H,15-18,20H2,1-2H3
InChIKeySNDLHHBYNKWUGM-UHFFFAOYSA-N
XLogP6.18
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline
CID 54802121
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800547
N-[[2-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylethoxy)aniline
CID 54802511
N-[(2-ethoxyphenyl)methyl]-3-propoxyaniline
CID 43693650
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54800519
N-[3-(3-methylbutoxy)phenyl]-2-[2-(2-phenoxyethoxy)anilino]acetamide
CID 54827183
4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796483
N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 29039678
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54800929) is 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline is CC(C)CCOc1cccc(NCc2ccccc2OCCOc2ccccc2)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is SNDLHHBYNKWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-21(2)15-16-28-25-13-8-10-23(19-25)27-20-22-9-6-7-14-26(22)30-18-17-29-24-11-4-3-5-12-24/h3-14,19,21,27H,15-18,20H2,1-2H3.
What are the key properties of 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline?
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline has a molecular weight of 405.54 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54800929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).