4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine

C14H18N2O2 — CID 152663048

IUPAC4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine
SMILESCOc1cc(C#CC2CNCC2N)cc(OC)c1
InChIInChI=1S/C14H18N2O2/c1-17-12-5-10(6-13(7-12)18-2)3-4-11-8-16-9-14(11)15/h5-7,11,14,16H,8-9,15H2,1-2H3
InChIKeyZJYHEARTEFIUIG-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.60
Rot. Bonds2

About 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine

4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine (PubChem CID 152663048) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine
PubChem CID152663048
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine
SMILESCOc1cc(C#CC2CNCC2N)cc(OC)c1
InChIInChI=1S/C14H18N2O2/c1-17-12-5-10(6-13(7-12)18-2)3-4-11-8-16-9-14(11)15/h5-7,11,14,16H,8-9,15H2,1-2H3
InChIKeyZJYHEARTEFIUIG-UHFFFAOYSA-N
XLogP0.60
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethoxyphenyl)pyrrolidin-3-amine
CID 82617230
phosphane;1,3,5-trimethoxybenzene
CID 175232895
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
2-(3,5-dimethoxyphenoxy)cycloheptan-1-amine
CID 43589856
(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol
CID 129373248
3-methoxy-5-piperazin-1-ylbenzonitrile
CID 139600905
2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
CID 22219832
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-[(4-methoxyphenyl)methyl]piperidin-3-amine
CID 84787592
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine?
The IUPAC name of 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine (CID 152663048) is 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine?
The canonical SMILES for 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine is COc1cc(C#CC2CNCC2N)cc(OC)c1.
What is the InChIKey of 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine?
The InChIKey is ZJYHEARTEFIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-12-5-10(6-13(7-12)18-2)3-4-11-8-16-9-14(11)15/h5-7,11,14,16H,8-9,15H2,1-2H3.
What are the key properties of 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine?
4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine has a molecular weight of 246.31 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolidin-3-amine is sourced from PubChem (CID 152663048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).