3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid

C18H27NO2 — CID 65059613

IUPAC3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C18H27NO2/c1-14-6-4-5-7-16(14)19(13-10-17(20)21)15-8-11-18(2,3)12-9-15/h4-7,15H,8-13H2,1-3H3,(H,20,21)
InChIKeyWIWPWHFPPZLRKU-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.24
Rot. Bonds5

About 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid

3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid (PubChem CID 65059613) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
PubChem CID65059613
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C18H27NO2/c1-14-6-4-5-7-16(14)19(13-10-17(20)21)15-8-11-18(2,3)12-9-15/h4-7,15H,8-13H2,1-3H3,(H,20,21)
InChIKeyWIWPWHFPPZLRKU-UHFFFAOYSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
CID 65059140
3-(N-cyclopropyl-2-sulfamoylanilino)propanoic acid
CID 54926117
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
CID 114533536
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
N-cyclopropyl-N-ethyl-2-methylaniline
CID 123141006
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-(2-carbamoyl-N-cyclopropyl-3-fluoroanilino)propanoic acid
CID 79513281
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
3-(2-methyl-N-[(2S)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332714

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid (CID 65059613) is 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C1CCC(C)(C)CC1.
What is the InChIKey of 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid?
The InChIKey is WIWPWHFPPZLRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-6-4-5-7-16(14)19(13-10-17(20)21)15-8-11-18(2,3)12-9-15/h4-7,15H,8-13H2,1-3H3,(H,20,21).
What are the key properties of 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid?
3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid is sourced from PubChem (CID 65059613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).