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

C15H21NO3 — CID 65059140

IUPAC3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C1CCCOC1
InChIInChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)16(9-8-15(17)18)13-6-4-10-19-11-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18)
InChIKeyTURTXLCCODGSRC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.46
Rot. Bonds5

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

3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid (PubChem CID 65059140) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
PubChem CID65059140
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C1CCCOC1
InChIInChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)16(9-8-15(17)18)13-6-4-10-19-11-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18)
InChIKeyTURTXLCCODGSRC-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
CID 65059613
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-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
CID 65162196
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-[ethyl(oxan-3-yl)amino]propanoic acid
CID 65062378
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[N-(oxan-3-yl)anilino]propanethioamide
CID 107134682
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
CID 65080724
cyclohexyl-(2-methylphenyl)carbamic acid
CID 151470608
N'-(oxan-3-yl)-N'-phenylpropane-1,3-diamine
CID 107134572

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid (CID 65059140) is 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)C1CCCOC1.
What is the InChIKey of 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid?
The InChIKey is TURTXLCCODGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)16(9-8-15(17)18)13-6-4-10-19-11-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18).
What are the key properties of 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid?
3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid is sourced from PubChem (CID 65059140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).