4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid

C17H24BrNO3 — CID 170322242

IUPAC4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCCC1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C17H24BrNO3/c1-12-11-14(8-9-19(12)17(20)21)5-4-10-22-16-7-3-6-15(18)13(16)2/h3,6-7,12,14H,4-5,8-11H2,1-2H3,(H,20,21)
InChIKeySIHKOLBFFTZAKM-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.70
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid

4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid (PubChem CID 170322242) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
PubChem CID170322242
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Name4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCCC1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C17H24BrNO3/c1-12-11-14(8-9-19(12)17(20)21)5-4-10-22-16-7-3-6-15(18)13(16)2/h3,6-7,12,14H,4-5,8-11H2,1-2H3,(H,20,21)
InChIKeySIHKOLBFFTZAKM-UHFFFAOYSA-N
XLogP4.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-Bromo-2-methylphenoxy)butyl]-4-methylpiperidine oxalate
CID 2923704
1-Boc-4-(3-bromophenoxy)piperidine
CID 22492957
1-[3-(4-Bromo-2-methylphenoxy)propyl]-4-methylpiperidine
CID 2297515
1-[4-(4-Bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
Tert-butyl 4-(2-(4-bromo-2-(trifluoromethyl)phenoxy)ethyl)piperidine-1-carboxylate
CID 67294273
Tert-butyl 4-[1-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 117899968
Tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 117913974
(3S,4R)-4-(4-bromo-2-cyanophenoxy)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 132014749
Tert-butyl 4-[3-bromo-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 135387511
[3-(2-Bromophenoxy)-3-(3-fluorophenyl)propyl]-ethylcarbamic acid
CID 138687742
4-[(4-Bromo-2-fluorophenoxy)methyl]-2-tert-butylpiperidine-1-carboxylic acid
CID 139509699
4-[3-(4-Bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid
CID 141164998

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid (CID 170322242) is 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid is Cc1c(Br)cccc1OCCCC1CCN(C(=O)O)C(C)C1.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is SIHKOLBFFTZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-12-11-14(8-9-19(12)17(20)21)5-4-10-22-16-7-3-6-15(18)13(16)2/h3,6-7,12,14H,4-5,8-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid?
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 370.29 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 170322242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).