3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid

C16H23NO3 — CID 65162196

IUPAC3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCC1CCCO1
InChIInChI=1S/C16H23NO3/c1-13-5-2-3-7-15(13)17(11-9-16(18)19)10-8-14-6-4-12-20-14/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,19)
InChIKeyGAPZGTGCYVYUMU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.85
Rot. Bonds7

About 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid

3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid (PubChem CID 65162196) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
PubChem CID65162196
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCC1CCCO1
InChIInChI=1S/C16H23NO3/c1-13-5-2-3-7-15(13)17(11-9-16(18)19)10-8-14-6-4-12-20-14/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,19)
InChIKeyGAPZGTGCYVYUMU-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-(2-methyl-N-[(2S)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332714
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
CID 65059140
methyl 2-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzoate
CID 65166161
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
2-[4-chloro-N-[2-(oxolan-2-yl)ethyl]anilino]acetic acid
CID 65161722
2-(N-acetyl-2-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113167272
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
N-[2-(1,3-dioxan-2-yl)ethyl]-N,2-dimethylaniline
CID 66472713

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid (CID 65162196) is 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)CCC1CCCO1.
What is the InChIKey of 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid?
The InChIKey is GAPZGTGCYVYUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-5-2-3-7-15(13)17(11-9-16(18)19)10-8-14-6-4-12-20-14/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,19).
What are the key properties of 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid?
3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid is sourced from PubChem (CID 65162196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).