1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride

C17H26ClNO3 — CID 119907743

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1cccc(C)c1OCCCN1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-13-5-3-6-14(2)16(13)21-12-4-9-18-10-7-15(8-11-18)17(19)20;/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,20);1H
InChIKeyKDRMGUBBBWVLRU-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.29
Rot. Bonds6

About 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride

1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907743) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907743
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1cccc(C)c1OCCCN1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-13-5-3-6-14(2)16(13)21-12-4-9-18-10-7-15(8-11-18)17(19)20;/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,20);1H
InChIKeyKDRMGUBBBWVLRU-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
[1-[3-(2,6-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442606
1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-amine;hydrochloride
CID 120965850
1-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2888311
4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide
CID 56789133
1-[1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 120966169
1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 51120238
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206
1-[3-[2-(2-methylphenyl)morpholin-4-yl]propyl]piperidine-4-carboxylic acid
CID 138003930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907743) is 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride is Cc1cccc(C)c1OCCCN1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is KDRMGUBBBWVLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c1-13-5-3-6-14(2)16(13)21-12-4-9-18-10-7-15(8-11-18)17(19)20;/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride?
1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).