4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid

C15H20BrNO2 — CID 118628074

IUPAC4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid
SMILESCCc1cc(CBr)ccc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-2-12-9-11(10-16)3-4-14(12)13-5-7-17(8-6-13)15(18)19/h3-4,9,13H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyASVXJWYLDCEKOT-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.00
Rot. Bonds3

About 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid

4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid (PubChem CID 118628074) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid
PubChem CID118628074
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid
SMILESCCc1cc(CBr)ccc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-2-12-9-11(10-16)3-4-14(12)13-5-7-17(8-6-13)15(18)19/h3-4,9,13H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyASVXJWYLDCEKOT-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
CID 130303228
4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid
CID 118627995
4-(4-propylphenyl)piperidine-1-carboxylic acid
CID 90967974
4-[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylic acid
CID 130303023
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
1-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]ethanone
CID 18751552
4-(5-ethyl-3-pyridinyl)piperidine-1-carboxylic acid
CID 150860508
1-[3-bromo-4-(1-methylpiperidin-4-yl)phenyl]propan-2-one
CID 117495014
8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69339570
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
4-[4-(hydroxymethyl)-3-methylphenyl]piperidine-1-carboxylic acid
CID 66622737

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid (CID 118628074) is 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid is CCc1cc(CBr)ccc1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid?
The InChIKey is ASVXJWYLDCEKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-12-9-11(10-16)3-4-14(12)13-5-7-17(8-6-13)15(18)19/h3-4,9,13H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid?
4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118628074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).