4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid

C15H21NO4 — CID 114949896

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
SMILESCc1cc(N(C)CC2(O)CCOCC2)ccc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-11-9-12(3-4-13(11)14(17)18)16(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyPHDLZMSYAIGTGF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.67
Rot. Bonds4

About 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid

4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid (PubChem CID 114949896) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
PubChem CID114949896
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
SMILESCc1cc(N(C)CC2(O)CCOCC2)ccc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-11-9-12(3-4-13(11)14(17)18)16(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyPHDLZMSYAIGTGF-UHFFFAOYSA-N
XLogP1.67
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-oxazole-4-carboxylic acid
CID 114949903
2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
CID 114947722
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
CID 114947704
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol
CID 114950022
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950501

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid (CID 114949896) is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid is Cc1cc(N(C)CC2(O)CCOCC2)ccc1C(=O)O.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid?
The InChIKey is PHDLZMSYAIGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-9-12(3-4-13(11)14(17)18)16(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid?
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 114949896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).