3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol

C18H25NO2 — CID 62932654

IUPAC3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN1CCC(C)(C)CC1
InChIInChI=1S/C18H25NO2/c1-18(2)8-10-19(11-9-18)14-16-13-15(5-4-12-20)6-7-17(16)21-3/h6-7,13,20H,8-12,14H2,1-3H3
InChIKeyPLGRNHYAHPQRRO-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.66
Rot. Bonds3

About 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol

3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 62932654) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID62932654
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN1CCC(C)(C)CC1
InChIInChI=1S/C18H25NO2/c1-18(2)8-10-19(11-9-18)14-16-13-15(5-4-12-20)6-7-17(16)21-3/h6-7,13,20H,8-12,14H2,1-3H3
InChIKeyPLGRNHYAHPQRRO-UHFFFAOYSA-N
XLogP2.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
CID 66084624
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
CID 102964565
3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
CID 80580206
3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 65282507
[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-4-methoxyphenyl]methanol
CID 63159605
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
CID 81103699

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol (CID 62932654) is 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)cc1CN1CCC(C)(C)CC1.
What is the InChIKey of 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is PLGRNHYAHPQRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2)8-10-19(11-9-18)14-16-13-15(5-4-12-20)6-7-17(16)21-3/h6-7,13,20H,8-12,14H2,1-3H3.
What are the key properties of 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62932654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).