3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine

C18H24N2O — CID 115561292

IUPAC3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCCN2CC3CCCC3C2)c1
InChIInChI=1S/C18H24N2O/c19-9-3-5-15-4-1-8-18(12-15)21-11-10-20-13-16-6-2-7-17(16)14-20/h1,4,8,12,16-17H,2,6-7,9-11,13-14,19H2
InChIKeyGGNFSFDHTWQWSG-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.11
Rot. Bonds4

About 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine

3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 115561292) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID115561292
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCCN2CC3CCCC3C2)c1
InChIInChI=1S/C18H24N2O/c19-9-3-5-15-4-1-8-18(12-15)21-11-10-20-13-16-6-2-7-17(16)14-20/h1,4,8,12,16-17H,2,6-7,9-11,13-14,19H2
InChIKeyGGNFSFDHTWQWSG-UHFFFAOYSA-N
XLogP2.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.11
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

2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
4-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
CID 64695183
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
N-[[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 115562202
3-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493808
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 63623569
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine (CID 115561292) is 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(OCCN2CC3CCCC3C2)c1.
What is the InChIKey of 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is GGNFSFDHTWQWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c19-9-3-5-15-4-1-8-18(12-15)21-11-10-20-13-16-6-2-7-17(16)14-20/h1,4,8,12,16-17H,2,6-7,9-11,13-14,19H2.
What are the key properties of 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine?
3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 284.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 115561292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).