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

C15H20ClNO2 — CID 106865263

IUPAC1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
SMILESCc1ccc(CN2CCCCCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-11-6-7-12(13(16)9-11)10-17-8-4-2-3-5-14(17)15(18)19/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyWRUQPNIYJCPQEV-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.48
Rot. Bonds3

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

1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid (PubChem CID 106865263) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
PubChem CID106865263
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
SMILESCc1ccc(CN2CCCCCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-11-6-7-12(13(16)9-11)10-17-8-4-2-3-5-14(17)15(18)19/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyWRUQPNIYJCPQEV-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337
2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
CID 106869918
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
CID 106869853
1-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]ethanamine
CID 106865562
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 106863580
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid (CID 106865263) is 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid is Cc1ccc(CN2CCCCCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid?
The InChIKey is WRUQPNIYJCPQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11-6-7-12(13(16)9-11)10-17-8-4-2-3-5-14(17)15(18)19/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,19).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.48, 3 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]azepane-2-carboxylic acid is sourced from PubChem (CID 106865263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).