methyl 5-amino-2-(oxan-4-ylamino)benzoate

C13H18N2O3 — CID 61305371

IUPACmethyl 5-amino-2-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NC1CCOCC1
InChIInChI=1S/C13H18N2O3/c1-17-13(16)11-8-9(14)2-3-12(11)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7,14H2,1H3
InChIKeyLQICUYANQOIGOG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.65
Rot. Bonds3

About methyl 5-amino-2-(oxan-4-ylamino)benzoate

methyl 5-amino-2-(oxan-4-ylamino)benzoate (PubChem CID 61305371) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 5-amino-2-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(oxan-4-ylamino)benzoate
PubChem CID61305371
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 5-amino-2-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NC1CCOCC1
InChIInChI=1S/C13H18N2O3/c1-17-13(16)11-8-9(14)2-3-12(11)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7,14H2,1H3
InChIKeyLQICUYANQOIGOG-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
CID 61307479
methyl 2-amino-5-(oxan-4-ylamino)pyridine-4-carboxylate
CID 114194866
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
ethyl 5-amino-2-(cyclobutylamino)benzoate
CID 62413866
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
CID 59564312
5-amino-2-(cyclopropylamino)-N-methylbenzamide
CID 100639685
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
CID 63705610
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(oxan-4-ylamino)benzoate (CID 61305371) is methyl 5-amino-2-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(oxan-4-ylamino)benzoate is COC(=O)c1cc(N)ccc1NC1CCOCC1.
What is the InChIKey of methyl 5-amino-2-(oxan-4-ylamino)benzoate?
The InChIKey is LQICUYANQOIGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-13(16)11-8-9(14)2-3-12(11)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7,14H2,1H3.
What are the key properties of methyl 5-amino-2-(oxan-4-ylamino)benzoate?
methyl 5-amino-2-(oxan-4-ylamino)benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 61305371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).