3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine

C16H22N2O2 — CID 103537557

IUPAC3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOC1CN(Cc2ccc(C#CCN)cc2)CC1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-11-18(12-16(15)20-2)10-14-7-5-13(6-8-14)4-3-9-17/h5-8,15-16H,9-12,17H2,1-2H3
InChIKeyVLSRLQVNBXHTCY-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.84
Rot. Bonds4

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

3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 103537557) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID103537557
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOC1CN(Cc2ccc(C#CCN)cc2)CC1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-11-18(12-16(15)20-2)10-14-7-5-13(6-8-14)4-3-9-17/h5-8,15-16H,9-12,17H2,1-2H3
InChIKeyVLSRLQVNBXHTCY-UHFFFAOYSA-N
XLogP0.84
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964523
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
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
3-[4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102745342
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180583
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
1-[(4-ethylphenyl)methyl]-3-fluoro-4-methoxypyrrolidine
CID 138715323
(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine
CID 143813364

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 103537557) is 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is COC1CN(Cc2ccc(C#CCN)cc2)CC1OC.
What is the InChIKey of 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is VLSRLQVNBXHTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-19-15-11-18(12-16(15)20-2)10-14-7-5-13(6-8-14)4-3-9-17/h5-8,15-16H,9-12,17H2,1-2H3.
What are the key properties of 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 274.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103537557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).