3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid

C17H23NO2 — CID 64624031

IUPAC3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCC(C3CC3)C2)cc1
InChIInChI=1S/C17H23NO2/c1-12-4-8-15(9-5-12)18-17(16(19)20)10-2-3-14(11-17)13-6-7-13/h4-5,8-9,13-14,18H,2-3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyBNTXUQJBQGDDIE-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.83
Rot. Bonds4

About 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid

3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid (PubChem CID 64624031) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
PubChem CID64624031
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC2(C(=O)O)CCCC(C3CC3)C2)cc1
InChIInChI=1S/C17H23NO2/c1-12-4-8-15(9-5-12)18-17(16(19)20)10-2-3-14(11-17)13-6-7-13/h4-5,8-9,13-14,18H,2-3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyBNTXUQJBQGDDIE-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
1-(4-methylanilino)cyclobutane-1-carboxamide
CID 61006087
1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758848
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
1-(cycloheptylamino)-3-cyclopropylcyclohexane-1-carboxylic acid
CID 64624848

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid (CID 64624031) is 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid is Cc1ccc(NC2(C(=O)O)CCCC(C3CC3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is BNTXUQJBQGDDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-4-8-15(9-5-12)18-17(16(19)20)10-2-3-14(11-17)13-6-7-13/h4-5,8-9,13-14,18H,2-3,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid?
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64624031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).