4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol

C18H25NO2 — CID 102964582

IUPAC4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCOC1CN(Cc2cccc(C#CCCO)c2)CCC1C
InChIInChI=1S/C18H25NO2/c1-15-9-10-19(14-18(15)21-2)13-17-8-5-7-16(12-17)6-3-4-11-20/h5,7-8,12,15,18,20H,4,9-11,13-14H2,1-2H3
InChIKeyDYZIDBBYCRVWGA-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.28
Rot. Bonds4

About 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol

4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 102964582) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID102964582
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCOC1CN(Cc2cccc(C#CCCO)c2)CCC1C
InChIInChI=1S/C18H25NO2/c1-15-9-10-19(14-18(15)21-2)13-17-8-5-7-16(12-17)6-3-4-11-20/h5,7-8,12,15,18,20H,4,9-11,13-14H2,1-2H3
InChIKeyDYZIDBBYCRVWGA-UHFFFAOYSA-N
XLogP2.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.28
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-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964523
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963979
4-[3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208031
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
4-[4-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]but-3-ynyl]morpholine
CID 20777024
2-bromo-6-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenol
CID 102677741
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
4-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 63971977

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol (CID 102964582) is 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol is COC1CN(Cc2cccc(C#CCCO)c2)CCC1C.
What is the InChIKey of 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is DYZIDBBYCRVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-15-9-10-19(14-18(15)21-2)13-17-8-5-7-16(12-17)6-3-4-11-20/h5,7-8,12,15,18,20H,4,9-11,13-14H2,1-2H3.
What are the key properties of 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 102964582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).