3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine

C15H26N2O — CID 86132093

IUPAC3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine
SMILESNCCCOC1=CCC=C(CN2CCCCC2)C1
InChIInChI=1S/C15H26N2O/c16-8-5-11-18-15-7-4-6-14(12-15)13-17-9-2-1-3-10-17/h6-7H,1-5,8-13,16H2
InChIKeyZFMGIDPLNCOIDD-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.44
Rot. Bonds6

About 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine

3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine (PubChem CID 86132093) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine
PubChem CID86132093
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine
SMILESNCCCOC1=CCC=C(CN2CCCCC2)C1
InChIInChI=1S/C15H26N2O/c16-8-5-11-18-15-7-4-6-14(12-15)13-17-9-2-1-3-10-17/h6-7H,1-5,8-13,16H2
InChIKeyZFMGIDPLNCOIDD-UHFFFAOYSA-N
XLogP2.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-Methyl-5-(1-methylpiperidin-4-yl)oxycyclohexa-1,5-dien-1-yl]methanamine
CID 147934319
5-methyl-1-(3-piperidin-4-yloxypropyl)-3,6-dihydro-2H-pyridine
CID 106314800
4-methyl-1-(3-piperidin-4-yloxypropyl)-3,6-dihydro-2H-pyridine
CID 114410822

Frequently Asked Questions

What is the IUPAC name of 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine?
The IUPAC name of 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine (CID 86132093) is 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine?
The canonical SMILES for 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine is NCCCOC1=CCC=C(CN2CCCCC2)C1.
What is the InChIKey of 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine?
The InChIKey is ZFMGIDPLNCOIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c16-8-5-11-18-15-7-4-6-14(12-15)13-17-9-2-1-3-10-17/h6-7H,1-5,8-13,16H2.
What are the key properties of 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine?
3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine has a molecular weight of 250.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(piperidin-1-ylmethyl)cyclohexa-1,4-dien-1-yl]oxypropan-1-amine is sourced from PubChem (CID 86132093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).