2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol

C29H37NO3 — CID 71609182

IUPAC2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
SMILESOCCNCCCCCCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H37NO3/c31-21-20-30-19-11-3-1-2-6-12-25-17-18-28(32-23-26-13-7-4-8-14-26)29(22-25)33-24-27-15-9-5-10-16-27/h4-5,7-10,13-18,22,30-31H,1-3,6,11-12,19-21,23-24H2
InChIKeyCCLUUVPLLAELTN-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.92
Rot. Bonds16

About 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol

2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol (PubChem CID 71609182) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol.

Molecular Properties

Compound Name2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
PubChem CID71609182
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
SMILESOCCNCCCCCCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H37NO3/c31-21-20-30-19-11-3-1-2-6-12-25-17-18-28(32-23-26-13-7-4-8-14-26)29(22-25)33-24-27-15-9-5-10-16-27/h4-5,7-10,13-18,22,30-31H,1-3,6,11-12,19-21,23-24H2
InChIKeyCCLUUVPLLAELTN-UHFFFAOYSA-N
XLogP5.92
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride
CID 19838296
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one
CID 157495437
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
2-[6-(2-phenylethylamino)hexylamino]ethanol
CID 22104030
2-[3-[(2-phenylmethoxyphenyl)methylamino]propylamino]ethanol
CID 17214025
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
2-(3-phenylpropylamino)ethanol
CID 19012091
2-[3-[(2-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214024
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
2-(4-methyl-3-phenylmethoxyphenyl)ethanol
CID 117358003

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol?
The IUPAC name of 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol (CID 71609182) is 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol.
What is the SMILES notation for 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol?
The canonical SMILES for 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol is OCCNCCCCCCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol?
The InChIKey is CCLUUVPLLAELTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO3/c31-21-20-30-19-11-3-1-2-6-12-25-17-18-28(32-23-26-13-7-4-8-14-26)29(22-25)33-24-27-15-9-5-10-16-27/h4-5,7-10,13-18,22,30-31H,1-3,6,11-12,19-21,23-24H2.
What are the key properties of 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol?
2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol has a molecular weight of 447.62 g/mol, XLogP of 5.92, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol is sourced from PubChem (CID 71609182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).