1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride

C20H34ClNO — CID 67869623

IUPAC1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
SMILESCCCCCN1CCCC(COc2cccc(C(C)C)c2)C1.Cl
InChIInChI=1S/C20H33NO.ClH/c1-4-5-6-12-21-13-8-9-18(15-21)16-22-20-11-7-10-19(14-20)17(2)3;/h7,10-11,14,17-18H,4-6,8-9,12-13,15-16H2,1-3H3;1H
InChIKeyXVZLOBFFZQALGK-UHFFFAOYSA-N
MW339.95 g/mol
LogP5.51
Rot. Bonds8

About 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride

1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride (PubChem CID 67869623) has the molecular formula C20H34ClNO and a molecular weight of 339.95 g/mol. Its IUPAC name is 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
PubChem CID67869623
Molecular FormulaC20H34ClNO
Molecular Weight339.95 g/mol
Exact Mass339.23
IUPAC Name1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
SMILESCCCCCN1CCCC(COc2cccc(C(C)C)c2)C1.Cl
InChIInChI=1S/C20H33NO.ClH/c1-4-5-6-12-21-13-8-9-18(15-21)16-22-20-11-7-10-19(14-20)17(2)3;/h7,10-11,14,17-18H,4-6,8-9,12-13,15-16H2,1-3H3;1H
InChIKeyXVZLOBFFZQALGK-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.95
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-3-[(3-phenylphenoxy)methyl]piperidine
CID 54453009
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
2-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]pyrrolidine
CID 91223187
(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
CID 165429338
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
CID 165429240
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
3-butyl-1-decylpiperidine;hydrochloride
CID 175874858
4-[3-(3-propan-2-ylphenoxy)propyl]morpholine
CID 42562888
3-ethyl-1-heptylpiperidine
CID 171569576
(1-butylpiperidin-3-yl)methyl 4-aminobenzoate
CID 24842710
1-ethyl-N-[1-(3-methoxyphenyl)ethyl]piperidin-3-amine
CID 61171340

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride?
The IUPAC name of 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride (CID 67869623) is 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride.
What is the SMILES notation for 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride?
The canonical SMILES for 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride is CCCCCN1CCCC(COc2cccc(C(C)C)c2)C1.Cl.
What is the InChIKey of 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride?
The InChIKey is XVZLOBFFZQALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO.ClH/c1-4-5-6-12-21-13-8-9-18(15-21)16-22-20-11-7-10-19(14-20)17(2)3;/h7,10-11,14,17-18H,4-6,8-9,12-13,15-16H2,1-3H3;1H.
What are the key properties of 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride?
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride has a molecular weight of 339.95 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride is sourced from PubChem (CID 67869623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).