methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate

C13H18N2O3 — CID 82736514

IUPACmethyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCOC2C)c(N)c1
InChIInChI=1S/C13H18N2O3/c1-8-11(5-6-18-8)15-12-4-3-9(7-10(12)14)13(16)17-2/h3-4,7-8,11,15H,5-6,14H2,1-2H3
InChIKeyWKDRSMLZMBEVFV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.64
Rot. Bonds3

About methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate

methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate (PubChem CID 82736514) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
PubChem CID82736514
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCOC2C)c(N)c1
InChIInChI=1S/C13H18N2O3/c1-8-11(5-6-18-8)15-12-4-3-9(7-10(12)14)13(16)17-2/h3-4,7-8,11,15H,5-6,14H2,1-2H3
InChIKeyWKDRSMLZMBEVFV-UHFFFAOYSA-N
XLogP1.64
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643
3-methyl-4-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727685
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82729164
2-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 82726024
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82727307
3-amino-4-[(2-methylcyclopentyl)amino]benzamide
CID 63278285
4-amino-N-ethyl-2-[(2-methyloxolan-3-yl)amino]benzamide
CID 82725625

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate (CID 82736514) is methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate is COC(=O)c1ccc(NC2CCOC2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate?
The InChIKey is WKDRSMLZMBEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-11(5-6-18-8)15-12-4-3-9(7-10(12)14)13(16)17-2/h3-4,7-8,11,15H,5-6,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate?
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate is sourced from PubChem (CID 82736514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).