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

C16H22N2O2 — CID 103537537

IUPAC3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CN2CCC(OC)C2)c1
InChIInChI=1S/C16H22N2O2/c1-19-15-6-5-13(4-3-8-17)14(10-15)11-18-9-7-16(12-18)20-2/h5-6,10,16H,7-9,11-12,17H2,1-2H3
InChIKeyJGJSSXXRNKEJGU-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.23
Rot. Bonds4

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

3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 103537537) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID103537537
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CN2CCC(OC)C2)c1
InChIInChI=1S/C16H22N2O2/c1-19-15-6-5-13(4-3-8-17)14(10-15)11-18-9-7-16(12-18)20-2/h5-6,10,16H,7-9,11-12,17H2,1-2H3
InChIKeyJGJSSXXRNKEJGU-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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-methoxy-2-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964528
3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 65325305
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325530
(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966557
3-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325221
3-[2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-amine
CID 106588436
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
1-[[5-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 167531121

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 103537537) is 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(CN2CCC(OC)C2)c1.
What is the InChIKey of 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is JGJSSXXRNKEJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-19-15-6-5-13(4-3-8-17)14(10-15)11-18-9-7-16(12-18)20-2/h5-6,10,16H,7-9,11-12,17H2,1-2H3.
What are the key properties of 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 274.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103537537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).