methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate

C14H20N2O3 — CID 112578985

IUPACmethyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCC1CCOCC1
InChIInChI=1S/C14H20N2O3/c1-18-14(17)11-3-2-4-12(15)13(11)16-9-10-5-7-19-8-6-10/h2-4,10,16H,5-9,15H2,1H3
InChIKeyABICXSPLGUMFIT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate

methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate (PubChem CID 112578985) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
PubChem CID112578985
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCC1CCOCC1
InChIInChI=1S/C14H20N2O3/c1-18-14(17)11-3-2-4-12(15)13(11)16-9-10-5-7-19-8-6-10/h2-4,10,16H,5-9,15H2,1H3
InChIKeyABICXSPLGUMFIT-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.89
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

3-amino-2-(oxan-4-ylmethylamino)benzamide
CID 112578986
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
CID 113333341
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
CID 107297989
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 115935474
ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 115935115
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate (CID 112578985) is methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate is COC(=O)c1cccc(N)c1NCC1CCOCC1.
What is the InChIKey of methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate?
The InChIKey is ABICXSPLGUMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-18-14(17)11-3-2-4-12(15)13(11)16-9-10-5-7-19-8-6-10/h2-4,10,16H,5-9,15H2,1H3.
What are the key properties of methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate?
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate is sourced from PubChem (CID 112578985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).