1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid

C13H16ClNO2 — CID 106702484

IUPAC1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
SMILESNc1c(Cl)cccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16ClNO2/c14-10-6-4-5-9(11(10)15)13(12(16)17)7-2-1-3-8-13/h4-6H,1-3,7-8,15H2,(H,16,17)
InChIKeyJYYBUJYIEQOYLY-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.21
Rot. Bonds2

About 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid

1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 106702484) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
PubChem CID106702484
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
SMILESNc1c(Cl)cccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16ClNO2/c14-10-6-4-5-9(11(10)15)13(12(16)17)7-2-1-3-8-13/h4-6H,1-3,7-8,15H2,(H,16,17)
InChIKeyJYYBUJYIEQOYLY-UHFFFAOYSA-N
XLogP3.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.21
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-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117487556
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid
CID 146681779
1-[2-chloro-6-(dimethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117452732
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
CID 106702527
1-(4-chloro-3-pyridinyl)cyclopentane-1-carboxylic acid
CID 115009157
1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117388729

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid (CID 106702484) is 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid is Nc1c(Cl)cccc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is JYYBUJYIEQOYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-6-4-5-9(11(10)15)13(12(16)17)7-2-1-3-8-13/h4-6H,1-3,7-8,15H2,(H,16,17).
What are the key properties of 1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid?
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 3.21, 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-chlorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106702484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).