3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid

C18H27NO2 — CID 82351068

IUPAC3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
SMILESCc1ccc(C)c(CC(CC(=O)O)NC2CCCCC2)c1
InChIInChI=1S/C18H27NO2/c1-13-8-9-14(2)15(10-13)11-17(12-18(20)21)19-16-6-4-3-5-7-16/h8-10,16-17,19H,3-7,11-12H2,1-2H3,(H,20,21)
InChIKeyHRQKCSOYLPWKPE-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.61
Rot. Bonds6

About 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid

3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid (PubChem CID 82351068) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
PubChem CID82351068
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
SMILESCc1ccc(C)c(CC(CC(=O)O)NC2CCCCC2)c1
InChIInChI=1S/C18H27NO2/c1-13-8-9-14(2)15(10-13)11-17(12-18(20)21)19-16-6-4-3-5-7-16/h8-10,16-17,19H,3-7,11-12H2,1-2H3,(H,20,21)
InChIKeyHRQKCSOYLPWKPE-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82351058
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
1-cyclobutyl-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 62539513
3-cyclopropyl-3-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 81362904
N-[cyano(cyclohexyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539335
N-[2-(2,5-dimethylphenyl)ethyl]cycloheptanamine
CID 63504780
1-cyclohexyl-2-(2,5-dimethylphenyl)ethanone
CID 61482005
methyl 3-(cycloheptylamino)-4-phenylbutanoate
CID 82351188

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid?
The IUPAC name of 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid (CID 82351068) is 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid is Cc1ccc(C)c(CC(CC(=O)O)NC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid?
The InChIKey is HRQKCSOYLPWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-8-9-14(2)15(10-13)11-17(12-18(20)21)19-16-6-4-3-5-7-16/h8-10,16-17,19H,3-7,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid?
3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 82351068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).