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

C16H22N2O — CID 65325305

IUPAC3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CN2CCC(C)C2)c1
InChIInChI=1S/C16H22N2O/c1-13-7-9-18(11-13)12-15-10-16(19-2)6-5-14(15)4-3-8-17/h5-6,10,13H,7-9,11-12,17H2,1-2H3
InChIKeyNHBMLYBPXUQMHH-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.85
Rot. Bonds3

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

3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 65325305) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID65325305
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CN2CCC(C)C2)c1
InChIInChI=1S/C16H22N2O/c1-13-7-9-18(11-13)12-15-10-16(19-2)6-5-14(15)4-3-8-17/h5-6,10,13H,7-9,11-12,17H2,1-2H3
InChIKeyNHBMLYBPXUQMHH-UHFFFAOYSA-N
XLogP1.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
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-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 103537537
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
3-[4-methoxy-2-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964528
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
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
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N-ethylcyclopentanamine
CID 65325687
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-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 65325305) is 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(CN2CCC(C)C2)c1.
What is the InChIKey of 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is NHBMLYBPXUQMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-7-9-18(11-13)12-15-10-16(19-2)6-5-14(15)4-3-8-17/h5-6,10,13H,7-9,11-12,17H2,1-2H3.
What are the key properties of 3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[4-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 258.37 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-methoxy-2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65325305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).