1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid

C16H23NO2 — CID 106702527

IUPAC1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
SMILESCc1cc(C)c(N)c(C2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C16H23NO2/c1-11-9-12(2)14(17)13(10-11)16(15(18)19)7-5-3-4-6-8-16/h9-10H,3-8,17H2,1-2H3,(H,18,19)
InChIKeyWJWWDYCPTNQHKZ-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.56
Rot. Bonds2

About 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid

1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid (PubChem CID 106702527) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
PubChem CID106702527
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
SMILESCc1cc(C)c(N)c(C2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C16H23NO2/c1-11-9-12(2)14(17)13(10-11)16(15(18)19)7-5-3-4-6-8-16/h9-10H,3-8,17H2,1-2H3,(H,18,19)
InChIKeyWJWWDYCPTNQHKZ-UHFFFAOYSA-N
XLogP3.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 82609045
1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454417
1-(2,5-dihydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117378800
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844
1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 106702438
1-(2,4,6-trimethylphenyl)cyclohexane-1-carbohydrazide
CID 116844514
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-(5-methyl-2-pyrrolidin-1-ylphenyl)cyclohexane-1-carboxylic acid
CID 117463982
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid (CID 106702527) is 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid is Cc1cc(C)c(N)c(C2(C(=O)O)CCCCCC2)c1.
What is the InChIKey of 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid?
The InChIKey is WJWWDYCPTNQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-9-12(2)14(17)13(10-11)16(15(18)19)7-5-3-4-6-8-16/h9-10H,3-8,17H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid?
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106702527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).