[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine

C17H26N2O — CID 115559129

IUPAC[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCN2CC3CCCC3C2)c1
InChIInChI=1S/C17H26N2O/c18-11-14-4-1-7-17(10-14)20-9-3-8-19-12-15-5-2-6-16(15)13-19/h1,4,7,10,15-16H,2-3,5-6,8-9,11-13,18H2
InChIKeyKZNQAVQMIQEEGY-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.65
Rot. Bonds6

About [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine

[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine (PubChem CID 115559129) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
PubChem CID115559129
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCN2CC3CCCC3C2)c1
InChIInChI=1S/C17H26N2O/c18-11-14-4-1-7-17(10-14)20-9-3-8-19-12-15-5-2-6-16(15)13-19/h1,4,7,10,15-16H,2-3,5-6,8-9,11-13,18H2
InChIKeyKZNQAVQMIQEEGY-UHFFFAOYSA-N
XLogP2.65
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
N-[[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 115562202
[3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253572
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
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
[4-[3-[3-(aminomethyl)phenoxy]propyl]morpholin-2-yl]methanol
CID 81203703
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
CID 102888609
[3-(3-cyclohexyloxypropoxy)phenyl]methanamine
CID 43253956
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834885

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine (CID 115559129) is [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine is NCc1cccc(OCCCN2CC3CCCC3C2)c1.
What is the InChIKey of [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
The InChIKey is KZNQAVQMIQEEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c18-11-14-4-1-7-17(10-14)20-9-3-8-19-12-15-5-2-6-16(15)13-19/h1,4,7,10,15-16H,2-3,5-6,8-9,11-13,18H2.
What are the key properties of [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine has a molecular weight of 274.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine is sourced from PubChem (CID 115559129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).