2-amino-4-(oxolan-2-ylmethylamino)benzoic acid

C12H16N2O3 — CID 104500178

IUPAC2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESNc1cc(NCC2CCCO2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c13-11-6-8(3-4-10(11)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)
InChIKeyHBPQGBWVBKNKGV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.56
Rot. Bonds4

About 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid

2-amino-4-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 104500178) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID104500178
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESNc1cc(NCC2CCCO2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c13-11-6-8(3-4-10(11)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)
InChIKeyHBPQGBWVBKNKGV-UHFFFAOYSA-N
XLogP1.56
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.56
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

1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
4-N-(oxolan-2-ylmethyl)-2-propylbenzene-1,4-diamine
CID 57243340
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
CID 102822430
2-amino-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 28690163

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid (CID 104500178) is 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid is Nc1cc(NCC2CCCO2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is HBPQGBWVBKNKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-11-6-8(3-4-10(11)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16).
What are the key properties of 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid?
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 104500178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).