3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine

C15H25N2O2+ — CID 20567131

IUPAC3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine
SMILESCC(c1cccc(OCCCN)c1)[N+]1(O)CCCC1
InChIInChI=1S/C15H25N2O2/c1-13(17(18)9-2-3-10-17)14-6-4-7-15(12-14)19-11-5-8-16/h4,6-7,12-13,18H,2-3,5,8-11,16H2,1H3/q+1
InChIKeyNNSKOSOYTFVLGE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.47
Rot. Bonds6

About 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine

3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine (PubChem CID 20567131) has the molecular formula C15H25N2O2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine
PubChem CID20567131
Molecular FormulaC15H25N2O2+
Molecular Weight265.38 g/mol
Exact Mass265.19
IUPAC Name3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine
SMILESCC(c1cccc(OCCCN)c1)[N+]1(O)CCCC1
InChIInChI=1S/C15H25N2O2/c1-13(17(18)9-2-3-10-17)14-6-4-7-15(12-14)19-11-5-8-16/h4,6-7,12-13,18H,2-3,5,8-11,16H2,1H3/q+1
InChIKeyNNSKOSOYTFVLGE-UHFFFAOYSA-N
XLogP2.47
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-fluoroethyl)phenoxy]propan-1-amine
CID 115021072
3-[3-(1-piperidin-1-ylethyl)phenoxy]propan-1-amine
CID 20567191
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
(1S)-1-[3-(3-fluoropropoxy)phenyl]ethanol
CID 81114457
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine (CID 20567131) is 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine is CC(c1cccc(OCCCN)c1)[N+]1(O)CCCC1.
What is the InChIKey of 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine?
The InChIKey is NNSKOSOYTFVLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O2/c1-13(17(18)9-2-3-10-17)14-6-4-7-15(12-14)19-11-5-8-16/h4,6-7,12-13,18H,2-3,5,8-11,16H2,1H3/q+1.
What are the key properties of 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine?
3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine has a molecular weight of 265.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(1-hydroxypyrrolidin-1-ium-1-yl)ethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 20567131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).