methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate

C15H22N2O3 — CID 115546164

IUPACmethyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C)CC2CCCOC2)c1N
InChIInChI=1S/C15H22N2O3/c1-17(9-11-5-4-8-20-10-11)13-7-3-6-12(14(13)16)15(18)19-2/h3,6-7,11H,4-5,8-10,16H2,1-2H3
InChIKeyYVRKXLHZJSRTMZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate

methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate (PubChem CID 115546164) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
PubChem CID115546164
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C)CC2CCCOC2)c1N
InChIInChI=1S/C15H22N2O3/c1-17(9-11-5-4-8-20-10-11)13-7-3-6-12(14(13)16)15(18)19-2/h3,6-7,11H,4-5,8-10,16H2,1-2H3
InChIKeyYVRKXLHZJSRTMZ-UHFFFAOYSA-N
XLogP1.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115935039
N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951613
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
methyl 2-[2-(oxan-3-yl)ethylamino]benzoate
CID 118058964
2-amino-N-methyl-N-(oxan-3-ylmethyl)benzamide;hydrochloride
CID 119945322
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
2-amino-N-methyl-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115679005
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]propan-1-ol
CID 112678972
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
CID 113333341
methyl 4-chloro-2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazole-5-carboxylate
CID 63705748
methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
CID 115545415

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate?
The IUPAC name of methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate (CID 115546164) is methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate is COC(=O)c1cccc(N(C)CC2CCCOC2)c1N.
What is the InChIKey of methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate?
The InChIKey is YVRKXLHZJSRTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17(9-11-5-4-8-20-10-11)13-7-3-6-12(14(13)16)15(18)19-2/h3,6-7,11H,4-5,8-10,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate?
methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 115546164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).