3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine

C17H24N2O — CID 102964523

IUPAC3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOC1CN(Cc2ccc(C#CCN)cc2)CCC1C
InChIInChI=1S/C17H24N2O/c1-14-9-11-19(13-17(14)20-2)12-16-7-5-15(6-8-16)4-3-10-18/h5-8,14,17H,9-13,18H2,1-2H3
InChIKeyJGUBDISVOVVBSB-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.85
Rot. Bonds3

About 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine

3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 102964523) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID102964523
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOC1CN(Cc2ccc(C#CCN)cc2)CCC1C
InChIInChI=1S/C17H24N2O/c1-14-9-11-19(13-17(14)20-2)12-16-7-5-15(6-8-16)4-3-10-18/h5-8,14,17H,9-13,18H2,1-2H3
InChIKeyJGUBDISVOVVBSB-UHFFFAOYSA-N
XLogP1.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.85
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

3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 103537557
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79184556
3-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 62091793
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
3-chloro-6-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridazine
CID 102957006
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
2-[4-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]phenyl]ethanamine
CID 102956585
(3R,4R)-3-methoxy-4-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine
CID 124620281
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
7-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 102963359
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 102964523) is 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is COC1CN(Cc2ccc(C#CCN)cc2)CCC1C.
What is the InChIKey of 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is JGUBDISVOVVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-9-11-19(13-17(14)20-2)12-16-7-5-15(6-8-16)4-3-10-18/h5-8,14,17H,9-13,18H2,1-2H3.
What are the key properties of 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 272.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 102964523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).