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

C19H28N2O2 — CID 123407782

IUPAC2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine
SMILESNC1COC1c1ccc(OCCCN2CC3CCCC3C2)cc1
InChIInChI=1S/C19H28N2O2/c20-18-13-23-19(18)14-5-7-17(8-6-14)22-10-2-9-21-11-15-3-1-4-16(15)12-21/h5-8,15-16,18-19H,1-4,9-13,20H2
InChIKeyLHFAJFQIZQQRIH-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.59
Rot. Bonds6

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

2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine (PubChem CID 123407782) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine.

Molecular Properties

Compound Name2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine
PubChem CID123407782
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine
SMILESNC1COC1c1ccc(OCCCN2CC3CCCC3C2)cc1
InChIInChI=1S/C19H28N2O2/c20-18-13-23-19(18)14-5-7-17(8-6-14)22-10-2-9-21-11-15-3-1-4-16(15)12-21/h5-8,15-16,18-19H,1-4,9-13,20H2
InChIKeyLHFAJFQIZQQRIH-UHFFFAOYSA-N
XLogP2.59
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
CID 91429210
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(3-hydroxymorpholin-4-yl)methanone
CID 175740762
(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154908285
N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine
CID 69066856
N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-2-methoxyacetamide
CID 69062946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine?
The IUPAC name of 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine (CID 123407782) is 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine.
What is the SMILES notation for 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine?
The canonical SMILES for 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine is NC1COC1c1ccc(OCCCN2CC3CCCC3C2)cc1.
What is the InChIKey of 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine?
The InChIKey is LHFAJFQIZQQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c20-18-13-23-19(18)14-5-7-17(8-6-14)22-10-2-9-21-11-15-3-1-4-16(15)12-21/h5-8,15-16,18-19H,1-4,9-13,20H2.
What are the key properties of 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine?
2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine has a molecular weight of 316.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine is sourced from PubChem (CID 123407782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).