2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid

C14H19NO3 — CID 54889959

IUPAC2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCc1ccc(C(NCC2CCCO2)C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10-4-6-11(7-5-10)13(14(16)17)15-9-12-3-2-8-18-12/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyHGMDBKQQRWBNGO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.89
Rot. Bonds5

About 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid

2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid (PubChem CID 54889959) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
PubChem CID54889959
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCc1ccc(C(NCC2CCCO2)C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10-4-6-11(7-5-10)13(14(16)17)15-9-12-3-2-8-18-12/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyHGMDBKQQRWBNGO-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 79984283
2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 61347926
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062
1-cyclopropyl-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)methanamine
CID 43234864
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
(2R)-4-(4-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 830003
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
N-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60638599
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 114453653
2-(oxolan-2-ylmethylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 55409532
(1S)-1-cyclopropyl-1-(4-methylphenyl)-N-[[(2R)-oxan-2-yl]methyl]methanamine
CID 94380091

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid (CID 54889959) is 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid is Cc1ccc(C(NCC2CCCO2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The InChIKey is HGMDBKQQRWBNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-6-11(7-5-10)13(14(16)17)15-9-12-3-2-8-18-12/h4-7,12-13,15H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 54889959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).