2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid

C14H18ClNO2 — CID 62946232

IUPAC2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)c(Cl)c2)C(C)C1
InChIInChI=1S/C14H18ClNO2/c1-9-5-6-16(10(2)7-9)11-3-4-12(14(17)18)13(15)8-11/h3-4,8-10H,5-7H2,1-2H3,(H,17,18)
InChIKeyUIHWEMBIWUZFES-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.66
Rot. Bonds2

About 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid

2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid (PubChem CID 62946232) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
PubChem CID62946232
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)c(Cl)c2)C(C)C1
InChIInChI=1S/C14H18ClNO2/c1-9-5-6-16(10(2)7-9)11-3-4-12(14(17)18)13(15)8-11/h3-4,8-10H,5-7H2,1-2H3,(H,17,18)
InChIKeyUIHWEMBIWUZFES-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzoic acid, 4-(diethylamino)-
CID 79480
4-(Bis(2-chloroethyl)amino)benzoic acid
CID 14356
Cga-15140
CID 14651092
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(4-Methylpiperazin-1-yl)benzoic acid
CID 736532
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
Benzoic acid, 4-(butylamino)-2-chloro-, 1-methyl-4-piperidyl ester
CID 20989
2-Chloro-4-(pyrrolidin-1-yl)benzoic acid
CID 2763553
Benzoic acid, p-(N-(2-chloroethyl)-N-ethylamino)-
CID 16285
4-Acetamido-2-chlorobenzoic acid
CID 181587
2-Chloro-4-(methylamino)benzoic acid
CID 287309
4-(Dibutylamino)benzoic acid
CID 296063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid (CID 62946232) is 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(C(=O)O)c(Cl)c2)C(C)C1.
What is the InChIKey of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid?
The InChIKey is UIHWEMBIWUZFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9-5-6-16(10(2)7-9)11-3-4-12(14(17)18)13(15)8-11/h3-4,8-10H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid?
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 62946232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).