2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid

C13H18N2O3 — CID 115546585

IUPAC2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid
SMILESCC1(CNc2cccc(C(=O)O)c2N)CCCO1
InChIInChI=1S/C13H18N2O3/c1-13(6-3-7-18-13)8-15-10-5-2-4-9(11(10)14)12(16)17/h2,4-5,15H,3,6-8,14H2,1H3,(H,16,17)
InChIKeyDXFDNHWLQQSSHB-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.95
Rot. Bonds4

About 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid

2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid (PubChem CID 115546585) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid
PubChem CID115546585
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid
SMILESCC1(CNc2cccc(C(=O)O)c2N)CCCO1
InChIInChI=1S/C13H18N2O3/c1-13(6-3-7-18-13)8-15-10-5-2-4-9(11(10)14)12(16)17/h2,4-5,15H,3,6-8,14H2,1H3,(H,16,17)
InChIKeyDXFDNHWLQQSSHB-UHFFFAOYSA-N
XLogP1.95
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid
CID 114888341
6-methyl-4-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81243694
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
4-N-[(2-methyloxolan-2-yl)methyl]quinoline-4,8-diamine
CID 83061056
5-amino-6-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81438945
N,N-dimethyl-6-[(2-methyloxolan-2-yl)methylamino]pyridine-2-carboxamide
CID 131932579
2-hydroxy-3-[(2-methyloxolane-2-carbonyl)amino]benzoic acid
CID 113458391
2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 115544478
2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
N-[(2-methyloxolan-2-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104615172
2-[(2-methyloxolan-2-yl)methyl]benzamide
CID 162688650

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid (CID 115546585) is 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid is CC1(CNc2cccc(C(=O)O)c2N)CCCO1.
What is the InChIKey of 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
The InChIKey is DXFDNHWLQQSSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(6-3-7-18-13)8-15-10-5-2-4-9(11(10)14)12(16)17/h2,4-5,15H,3,6-8,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methyloxolan-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 115546585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).