1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid

C17H24ClNO2 — CID 106865244

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(C)cc2Cl)C1
InChIInChI=1S/C17H24ClNO2/c1-3-7-17(16(20)21)8-4-9-19(12-17)11-14-6-5-13(2)10-15(14)18/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H,20,21)
InChIKeyFOIZINGCAYINCT-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.12
Rot. Bonds5

About 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid

1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 106865244) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID106865244
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(C)cc2Cl)C1
InChIInChI=1S/C17H24ClNO2/c1-3-7-17(16(20)21)8-4-9-19(12-17)11-14-6-5-13(2)10-15(14)18/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H,20,21)
InChIKeyFOIZINGCAYINCT-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140602
1-[(5-methyl-2-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 81318757
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386
1-[(2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140979
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 83094991
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 106865235
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 106865244) is 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2ccc(C)cc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is FOIZINGCAYINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-3-7-17(16(20)21)8-4-9-19(12-17)11-14-6-5-13(2)10-15(14)18/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 309.84 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 106865244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).