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

C16H22N2 — CID 79184556

IUPAC3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCC1CN(Cc2ccc(C#CCN)cc2)CC1C
InChIInChI=1S/C16H22N2/c1-13-10-18(11-14(13)2)12-16-7-5-15(6-8-16)4-3-9-17/h5-8,13-14H,9-12,17H2,1-2H3
InChIKeyNESNOKFWANBDHG-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.08
Rot. Bonds2

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

3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 79184556) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID79184556
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCC1CN(Cc2ccc(C#CCN)cc2)CC1C
InChIInChI=1S/C16H22N2/c1-13-10-18(11-14(13)2)12-16-7-5-15(6-8-16)4-3-9-17/h5-8,13-14H,9-12,17H2,1-2H3
InChIKeyNESNOKFWANBDHG-UHFFFAOYSA-N
XLogP2.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964523
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
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180583
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
3-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79930998
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 79184556) is 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is CC1CN(Cc2ccc(C#CCN)cc2)CC1C.
What is the InChIKey of 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is NESNOKFWANBDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-10-18(11-14(13)2)12-16-7-5-15(6-8-16)4-3-9-17/h5-8,13-14H,9-12,17H2,1-2H3.
What are the key properties of 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 242.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79184556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).