3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid

C15H21NO2 — CID 60993631

IUPAC3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCCC(C)C2)c1
InChIInChI=1S/C15H21NO2/c1-11-5-3-7-13(9-11)16-15(14(17)18)8-4-6-12(2)10-15/h3,5,7,9,12,16H,4,6,8,10H2,1-2H3,(H,17,18)
InChIKeyNLSOUDVHKJONNA-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.44
Rot. Bonds3

About 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid

3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid (PubChem CID 60993631) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
PubChem CID60993631
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCCC(C)C2)c1
InChIInChI=1S/C15H21NO2/c1-11-5-3-7-13(9-11)16-15(14(17)18)8-4-6-12(2)10-15/h3,5,7,9,12,16H,4,6,8,10H2,1-2H3,(H,17,18)
InChIKeyNLSOUDVHKJONNA-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methylaniline
CID 65379249
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid (CID 60993631) is 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid is Cc1cccc(NC2(C(=O)O)CCCC(C)C2)c1.
What is the InChIKey of 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is NLSOUDVHKJONNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-3-7-13(9-11)16-15(14(17)18)8-4-6-12(2)10-15/h3,5,7,9,12,16H,4,6,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid?
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60993631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).