4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol

C20H27NO2 — CID 90229708

IUPAC4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
SMILESCNCCC(Oc1ccc(CCCCO)cc1)c1ccccc1
InChIInChI=1S/C20H27NO2/c1-21-15-14-20(18-8-3-2-4-9-18)23-19-12-10-17(11-13-19)7-5-6-16-22/h2-4,8-13,20-22H,5-7,14-16H2,1H3
InChIKeyGWMVMKAJUSZUPZ-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.73
Rot. Bonds10

About 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol

4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol (PubChem CID 90229708) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol.

Molecular Properties

Compound Name4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
PubChem CID90229708
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
SMILESCNCCC(Oc1ccc(CCCCO)cc1)c1ccccc1
InChIInChI=1S/C20H27NO2/c1-21-15-14-20(18-8-3-2-4-9-18)23-19-12-10-17(11-13-19)7-5-6-16-22/h2-4,8-13,20-22H,5-7,14-16H2,1H3
InChIKeyGWMVMKAJUSZUPZ-UHFFFAOYSA-N
XLogP3.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-hydroxybutyl)-5-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229960
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
2-[3-(methylamino)-1-phenylpropoxy]-N-(2-phenylethyl)aniline
CID 138738161
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67862670
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890551
decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
CID 10253513
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
1,1-dideuterio-N-methyl-3-(4-methylphenoxy)-3-phenylpropan-1-amine
CID 58297766

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol?
The IUPAC name of 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol (CID 90229708) is 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol.
What is the SMILES notation for 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol?
The canonical SMILES for 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol is CNCCC(Oc1ccc(CCCCO)cc1)c1ccccc1.
What is the InChIKey of 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol?
The InChIKey is GWMVMKAJUSZUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-21-15-14-20(18-8-3-2-4-9-18)23-19-12-10-17(11-13-19)7-5-6-16-22/h2-4,8-13,20-22H,5-7,14-16H2,1H3.
What are the key properties of 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol?
4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol has a molecular weight of 313.44 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol is sourced from PubChem (CID 90229708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).