3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine

C15H25N2O+ — CID 54309022

IUPAC3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine
SMILESNCCCO[N+]1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C15H25N2O/c16-10-7-13-18-17(11-5-2-6-12-17)14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14,16H2/q+1
InChIKeyAQWODJBQQPBFFC-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.47
Rot. Bonds6

About 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine

3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine (PubChem CID 54309022) has the molecular formula C15H25N2O+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine
PubChem CID54309022
Molecular FormulaC15H25N2O+
Molecular Weight249.38 g/mol
Exact Mass249.20
IUPAC Name3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine
SMILESNCCCO[N+]1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C15H25N2O/c16-10-7-13-18-17(11-5-2-6-12-17)14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14,16H2/q+1
InChIKeyAQWODJBQQPBFFC-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-Benzylpiperazine
CID 75994
1-Benzyl-4-piperidylamine
CID 415852
3-Morpholin-4-ylmethyl-benzylamine
CID 6484182
2-(1-Benzylpiperidin-4-yl)ethan-1-amine
CID 1867002
2-(4-Benzylpiperazin-1-yl)ethan-1-amine
CID 2735331
1-Benzylpiperazine hydrochloride
CID 2756653
4-(Aminomethyl)-1-benzylpiperidin-4-ol
CID 10421026
(1-Benzyl-4-piperidyl)methanamine
CID 1514444
(4-Benzylmorpholin-2-yl)methanamine
CID 2776360
(1-Benzylpiperidin-3-yl)methanamine
CID 3156994
2-(Morpholin-4-yl)-2-phenylethan-1-amine
CID 3158583
4-(3-Aminopropoxy)-1-benzylpiperidine
CID 18425738

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine?
The IUPAC name of 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine (CID 54309022) is 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine.
What is the SMILES notation for 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine?
The canonical SMILES for 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine is NCCCO[N+]1(Cc2ccccc2)CCCCC1.
What is the InChIKey of 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine?
The InChIKey is AQWODJBQQPBFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O/c16-10-7-13-18-17(11-5-2-6-12-17)14-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14,16H2/q+1.
What are the key properties of 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine?
3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine has a molecular weight of 249.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-1-ium-1-yl)oxypropan-1-amine is sourced from PubChem (CID 54309022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).