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

C17H26N2O — CID 115559167

IUPAC[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCN2CC3CCCC3C2)cc1
InChIInChI=1S/C17H26N2O/c18-11-14-5-7-17(8-6-14)20-10-2-9-19-12-15-3-1-4-16(15)13-19/h5-8,15-16H,1-4,9-13,18H2
InChIKeyUHXNFRLTSIRSEW-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.65
Rot. Bonds6

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

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine (PubChem CID 115559167) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
PubChem CID115559167
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCN2CC3CCCC3C2)cc1
InChIInChI=1S/C17H26N2O/c18-11-14-5-7-17(8-6-14)20-10-2-9-19-12-15-3-1-4-16(15)13-19/h5-8,15-16H,1-4,9-13,18H2
InChIKeyUHXNFRLTSIRSEW-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

[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine
CID 123407782
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
[4-[3-(4-ethyl-3-methylpiperazin-1-yl)propoxy]phenyl]methanamine
CID 63604530
[4-[3-(2-cyclobutylethoxy)propoxy]phenyl]methanamine
CID 106200284
N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-2-methoxyacetamide
CID 69062946
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215
1-[2-[4-(aminomethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943937

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine (CID 115559167) is [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine is NCc1ccc(OCCCN2CC3CCCC3C2)cc1.
What is the InChIKey of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
The InChIKey is UHXNFRLTSIRSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c18-11-14-5-7-17(8-6-14)20-10-2-9-19-12-15-3-1-4-16(15)13-19/h5-8,15-16H,1-4,9-13,18H2.
What are the key properties of [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine?
[4-[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 [4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine is sourced from PubChem (CID 115559167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).