1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid

C16H23NO2 — CID 65069954

IUPAC1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
SMILESCc1ccc(CN2CCCCCC2C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO2/c1-12-7-8-14(13(2)10-12)11-17-9-5-3-4-6-15(17)16(18)19/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,18,19)
InChIKeyGPBHLHLKDKWYLM-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.13
Rot. Bonds3

About 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid

1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid (PubChem CID 65069954) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
PubChem CID65069954
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
SMILESCc1ccc(CN2CCCCCC2C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO2/c1-12-7-8-14(13(2)10-12)11-17-9-5-3-4-6-15(17)16(18)19/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,18,19)
InChIKeyGPBHLHLKDKWYLM-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[1-[(2,4-dimethylphenyl)methyl]piperidin-2-yl]ethanamine
CID 63254150
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid (CID 65069954) is 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid is Cc1ccc(CN2CCCCCC2C(=O)O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid?
The InChIKey is GPBHLHLKDKWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-8-14(13(2)10-12)11-17-9-5-3-4-6-15(17)16(18)19/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid?
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65069954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).