2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid

C17H24ClNO2 — CID 60991105

IUPAC2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCCCC1(Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H24ClNO2/c1-16(2,3)14-10-6-7-11-17(14,15(20)21)19-13-9-5-4-8-12(13)18/h4-5,8-9,14,19H,6-7,10-11H2,1-3H3,(H,20,21)
InChIKeyWRLTVTWAOIUPKT-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.81
Rot. Bonds3

About 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid

2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid (PubChem CID 60991105) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid
PubChem CID60991105
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCCCC1(Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H24ClNO2/c1-16(2,3)14-10-6-7-11-17(14,15(20)21)19-13-9-5-4-8-12(13)18/h4-5,8-9,14,19H,6-7,10-11H2,1-3H3,(H,20,21)
InChIKeyWRLTVTWAOIUPKT-UHFFFAOYSA-N
XLogP4.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid
CID 60994940
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
1-(2-chloroanilino)-2-methylcyclopentane-1-carboxamide
CID 65045384
2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid
CID 61340120
[1-(2-chloroanilino)-2-methylcyclohexyl]methanol
CID 61048334
4-(2-chloroanilino)-3-ethylpiperidine-4-carboxylic acid
CID 114509081
1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64745463
1-[[2-(2-chlorophenyl)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294678
4-(2-chloroanilino)thiane-4-carboxylic acid
CID 61319012
methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate
CID 79951848
(1-anilino-2-tert-butylcyclohexyl)methanol
CID 61046415

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid (CID 60991105) is 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCCCC1(Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is WRLTVTWAOIUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-16(2,3)14-10-6-7-11-17(14,15(20)21)19-13-9-5-4-8-12(13)18/h4-5,8-9,14,19H,6-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid?
2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 309.84 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60991105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).