3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline

C23H33NO2 — CID 54802344

IUPAC3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCCCCCOc1cccc(NCc2cccc(OCCC)c2)c1
InChIInChI=1S/C23H33NO2/c1-3-5-6-7-8-16-26-23-14-10-12-21(18-23)24-19-20-11-9-13-22(17-20)25-15-4-2/h9-14,17-18,24H,3-8,15-16,19H2,1-2H3
InChIKeySBNMCFVGSVFNAN-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.44
Rot. Bonds13

About 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline

3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline (PubChem CID 54802344) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
PubChem CID54802344
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCCCCCOc1cccc(NCc2cccc(OCCC)c2)c1
InChIInChI=1S/C23H33NO2/c1-3-5-6-7-8-16-26-23-14-10-12-21(18-23)24-19-20-11-9-13-22(17-20)25-15-4-2/h9-14,17-18,24H,3-8,15-16,19H2,1-2H3
InChIKeySBNMCFVGSVFNAN-UHFFFAOYSA-N
XLogP6.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.44
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

N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 54802418
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline?
The IUPAC name of 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline (CID 54802344) is 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline?
The canonical SMILES for 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline is CCCCCCCOc1cccc(NCc2cccc(OCCC)c2)c1.
What is the InChIKey of 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline?
The InChIKey is SBNMCFVGSVFNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-3-5-6-7-8-16-26-23-14-10-12-21(18-23)24-19-20-11-9-13-22(17-20)25-15-4-2/h9-14,17-18,24H,3-8,15-16,19H2,1-2H3.
What are the key properties of 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline?
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline has a molecular weight of 355.52 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 54802344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).