2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid

C16H22ClNO2 — CID 63072994

IUPAC2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N(C)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-11-3-8-14(16(19)20)15(9-11)18(2)10-12-4-6-13(17)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyFLMWLOFIFDFKBO-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.66
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid

2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63072994) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID63072994
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N(C)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-11-3-8-14(16(19)20)15(9-11)18(2)10-12-4-6-13(17)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyFLMWLOFIFDFKBO-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(+/-)-threo-N-(4-Chlorobenzyl)methylphenidate
CID 52949753
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3-(4-Chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 3992301
4-{[(2-Chlorobenzyl)amino]methyl}cyclohexanecarboxylic acid
CID 3280551
Methyl beta-(p-chlorophenyl)-1-piperidinepropionate hydrochloride
CID 24190360
(3S,4S)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46832839
(3R,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46833134
(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 58303139
1-Benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 67202827
(3R,4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 118128511
(3S,4R)-1-benzyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175362215
methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 101219832

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid (CID 63072994) is 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(N(C)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is FLMWLOFIFDFKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-3-8-14(16(19)20)15(9-11)18(2)10-12-4-6-13(17)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid?
2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63072994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).