3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid

C16H23NO2 — CID 65059645

IUPAC3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CCCC2C)cc1
InChIInChI=1S/C16H23NO2/c1-12-6-8-14(9-7-12)17(11-10-16(18)19)15-5-3-4-13(15)2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyLUNDHSDIEGBEHC-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.46
Rot. Bonds5

About 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid

3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid (PubChem CID 65059645) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
PubChem CID65059645
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CCCC2C)cc1
InChIInChI=1S/C16H23NO2/c1-12-6-8-14(9-7-12)17(11-10-16(18)19)15-5-3-4-13(15)2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyLUNDHSDIEGBEHC-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
CID 64728856
3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
CID 60884039
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
CID 65059499
2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid
CID 81305522
2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
CID 65080724
3-[cyclopropyl-(2-methylcyclopentyl)amino]propanoic acid
CID 65059247
2-(4-methyl-N-(3-methylcyclopentyl)anilino)acetic acid
CID 65059121
3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
CID 79952933
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid
CID 60829331

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid (CID 65059645) is 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C2CCCC2C)cc1.
What is the InChIKey of 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid?
The InChIKey is LUNDHSDIEGBEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-6-8-14(9-7-12)17(11-10-16(18)19)15-5-3-4-13(15)2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid?
3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid is sourced from PubChem (CID 65059645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).