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

C15H21NO3 — CID 60840608

IUPAC3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)16(9-8-15(17)18)11-13-6-4-10-19-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18)
InChIKeyFGWZBTUGOBLKSY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.46
Rot. Bonds6

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

3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid (PubChem CID 60840608) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
PubChem CID60840608
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)16(9-8-15(17)18)11-13-6-4-10-19-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18)
InChIKeyFGWZBTUGOBLKSY-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
CID 65162196
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-(2-methyl-N-[(2S)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332714
3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
CID 65059140
2-N-(oxolan-2-ylmethyl)-2-N-propylbenzene-1,2-diamine
CID 55174589
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid (CID 60840608) is 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid?
The InChIKey is FGWZBTUGOBLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)16(9-8-15(17)18)11-13-6-4-10-19-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18).
What are the key properties of 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid?
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid is sourced from PubChem (CID 60840608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).