2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid

C14H20N2O4 — CID 106099714

IUPAC2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(NCC2(O)CCOC2C)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O4/c1-8-5-10(6-11(12(8)15)13(17)18)16-7-14(19)3-4-20-9(14)2/h5-6,9,16,19H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyYFPKRKPHMHKTDK-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.23
Rot. Bonds4

About 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid

2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid (PubChem CID 106099714) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid
PubChem CID106099714
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(NCC2(O)CCOC2C)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O4/c1-8-5-10(6-11(12(8)15)13(17)18)16-7-14(19)3-4-20-9(14)2/h5-6,9,16,19H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyYFPKRKPHMHKTDK-UHFFFAOYSA-N
XLogP1.23
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid
CID 106101989
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
CID 114107353
6-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylpyridine-3-carboxylic acid
CID 114143627
2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
CID 114107443
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]-2-methyloxolan-3-ol
CID 114143335
2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114143620
3-[(2-amino-4,5-difluoroanilino)methyl]-2-methyloxolan-3-ol
CID 112751875
3-bromo-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]benzonitrile
CID 114143673
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099373
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106099334
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107302191

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid (CID 106099714) is 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid is Cc1cc(NCC2(O)CCOC2C)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is YFPKRKPHMHKTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8-5-10(6-11(12(8)15)13(17)18)16-7-14(19)3-4-20-9(14)2/h5-6,9,16,19H,3-4,7,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid?
2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 106099714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).