3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine

C16H22N2O — CID 83134569

IUPAC3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCCN2CCCC2)ccc1C#CCN
InChIInChI=1S/C16H22N2O/c1-14-13-16(7-6-15(14)5-4-8-17)19-12-11-18-9-2-3-10-18/h6-7,13H,2-3,8-12,17H2,1H3
InChIKeyUONJJOJRTQUYDE-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.78
Rot. Bonds4

About 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine

3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 83134569) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
PubChem CID83134569
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCCN2CCCC2)ccc1C#CCN
InChIInChI=1S/C16H22N2O/c1-14-13-16(7-6-15(14)5-4-8-17)19-12-11-18-9-2-3-10-18/h6-7,13H,2-3,8-12,17H2,1H3
InChIKeyUONJJOJRTQUYDE-UHFFFAOYSA-N
XLogP1.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.78
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-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 83134968
3-[2-methyl-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83134489
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83135199
1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
CID 65201769
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine (CID 83134569) is 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine is Cc1cc(OCCN2CCCC2)ccc1C#CCN.
What is the InChIKey of 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is UONJJOJRTQUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-14-13-16(7-6-15(14)5-4-8-17)19-12-11-18-9-2-3-10-18/h6-7,13H,2-3,8-12,17H2,1H3.
What are the key properties of 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 258.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 83134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).