4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline

C27H33NO2 — CID 54798860

IUPAC4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
SMILESCCCCCCOc1ccc(NCc2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H33NO2/c1-2-3-4-8-19-29-26-16-14-25(15-17-26)28-22-24-12-9-13-27(21-24)30-20-18-23-10-6-5-7-11-23/h5-7,9-17,21,28H,2-4,8,18-20,22H2,1H3
InChIKeyUGSXHZADUPBTIH-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.88
Rot. Bonds13

About 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline

4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline (PubChem CID 54798860) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
PubChem CID54798860
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
SMILESCCCCCCOc1ccc(NCc2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H33NO2/c1-2-3-4-8-19-29-26-16-14-25(15-17-26)28-22-24-12-9-13-27(21-24)30-20-18-23-10-6-5-7-11-23/h5-7,9-17,21,28H,2-4,8,18-20,22H2,1H3
InChIKeyUGSXHZADUPBTIH-UHFFFAOYSA-N
XLogP6.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hexoxy-N-[[3-(2-phenylethoxy)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

N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
CID 54801132
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline?
The IUPAC name of 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline (CID 54798860) is 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline is CCCCCCOc1ccc(NCc2cccc(OCCc3ccccc3)c2)cc1.
What is the InChIKey of 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline?
The InChIKey is UGSXHZADUPBTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-2-3-4-8-19-29-26-16-14-25(15-17-26)28-22-24-12-9-13-27(21-24)30-20-18-23-10-6-5-7-11-23/h5-7,9-17,21,28H,2-4,8,18-20,22H2,1H3.
What are the key properties of 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline?
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline has a molecular weight of 403.57 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54798860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).