3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol

C20H33NO2 — CID 110537623

IUPAC3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol
SMILESCCCCCCCOc1ccccc1CC1CN(C)CCC1O
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-9-14-23-20-11-8-7-10-17(20)15-18-16-21(2)13-12-19(18)22/h7-8,10-11,18-19,22H,3-6,9,12-16H2,1-2H3
InChIKeyGDFHBOXHCZHOKZ-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.89
Rot. Bonds9

About 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol

3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol (PubChem CID 110537623) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol
PubChem CID110537623
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol
SMILESCCCCCCCOc1ccccc1CC1CN(C)CCC1O
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-9-14-23-20-11-8-7-10-17(20)15-18-16-21(2)13-12-19(18)22/h7-8,10-11,18-19,22H,3-6,9,12-16H2,1-2H3
InChIKeyGDFHBOXHCZHOKZ-UHFFFAOYSA-N
XLogP3.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.89
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

1-ethyl-2-heptoxybenzene
CID 22723794
1-cyclopropyl-N-[(2-hexoxyphenyl)methyl]methanamine
CID 54805002
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
1-methyl-4-[3-(2-pentoxyphenyl)propyl]piperazine
CID 170863422
3-[4-[(2-decoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856258
3-[(3-bromo-4-propoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110536370
1-ethyl-3-[(2-methoxyphenyl)methyl]piperidin-4-ol
CID 110540222
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
(2-octoxyphenyl)methanol
CID 43128604
3-[(3-amino-4-propoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110538204
(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
CID 86795938
3-[(2,4-dimethoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110539908

Frequently Asked Questions

What is the IUPAC name of 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol?
The IUPAC name of 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol (CID 110537623) is 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol?
The canonical SMILES for 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol is CCCCCCCOc1ccccc1CC1CN(C)CCC1O.
What is the InChIKey of 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol?
The InChIKey is GDFHBOXHCZHOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-3-4-5-6-9-14-23-20-11-8-7-10-17(20)15-18-16-21(2)13-12-19(18)22/h7-8,10-11,18-19,22H,3-6,9,12-16H2,1-2H3.
What are the key properties of 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol?
3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol has a molecular weight of 319.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 110537623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).