4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid

C18H27NO2 — CID 106664210

IUPAC4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid
SMILESCC1CC(C)(C)CC1N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-14-12-18(2,3)13-16(14)19(11-7-10-17(20)21)15-8-5-4-6-9-15/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,20,21)
InChIKeyMFCXBOYCWVSQFY-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.18
Rot. Bonds6

About 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid

4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid (PubChem CID 106664210) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid
PubChem CID106664210
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid
SMILESCC1CC(C)(C)CC1N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-14-12-18(2,3)13-16(14)19(11-7-10-17(20)21)15-8-5-4-6-9-15/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,20,21)
InChIKeyMFCXBOYCWVSQFY-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[N-(thian-3-yl)anilino]butanoic acid
CID 65056974
4-(N-ethylanilino)butanoic acid
CID 11390560
2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid
CID 81305522
3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
CID 65059645
4-(N-chloroanilino)butanoic acid
CID 175293353
3-(N-(3-methoxycyclobutyl)anilino)propanoic acid
CID 106824286
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
3-(N-(1-propan-2-ylpiperidin-4-yl)anilino)propanoic acid
CID 65059132
4-(N-(2-amino-2-cyclopropylpropanoyl)anilino)butanoic acid
CID 61159538
3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
CID 65059613
4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid
CID 59416846
4-[N-(cyclopropylcarbamoyl)anilino]butanoic acid
CID 61187931

Frequently Asked Questions

What is the IUPAC name of 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid?
The IUPAC name of 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid (CID 106664210) is 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid.
What is the SMILES notation for 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid?
The canonical SMILES for 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid is CC1CC(C)(C)CC1N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid?
The InChIKey is MFCXBOYCWVSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-12-18(2,3)13-16(14)19(11-7-10-17(20)21)15-8-5-4-6-9-15/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,20,21).
What are the key properties of 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid?
4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(2,4,4-trimethylcyclopentyl)anilino)butanoic acid is sourced from PubChem (CID 106664210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).