methyl 2-[2-(oxan-3-yl)ethylamino]benzoate

C15H21NO3 — CID 118058964

IUPACmethyl 2-[2-(oxan-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCC1CCCOC1
InChIInChI=1S/C15H21NO3/c1-18-15(17)13-6-2-3-7-14(13)16-9-8-12-5-4-10-19-11-12/h2-3,6-7,12,16H,4-5,8-11H2,1H3
InChIKeyVLROUCLHLPVZQQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[2-(oxan-3-yl)ethylamino]benzoate

methyl 2-[2-(oxan-3-yl)ethylamino]benzoate (PubChem CID 118058964) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[2-(oxan-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(oxan-3-yl)ethylamino]benzoate
PubChem CID118058964
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-[2-(oxan-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCC1CCCOC1
InChIInChI=1S/C15H21NO3/c1-18-15(17)13-6-2-3-7-14(13)16-9-8-12-5-4-10-19-11-12/h2-3,6-7,12,16H,4-5,8-11H2,1H3
InChIKeyVLROUCLHLPVZQQ-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-(oxane-3-carbonylamino)benzoate
CID 55109995
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115546164
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
methyl 2-[[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]amino]benzoate
CID 109032522
N,2-dimethyl-3-(oxan-3-ylmethylamino)benzamide
CID 63740558
6-[2-(oxan-3-yl)ethylamino]pyridine-3-carboxamide
CID 122562773
methyl 2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 37471919

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(oxan-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 2-[2-(oxan-3-yl)ethylamino]benzoate (CID 118058964) is methyl 2-[2-(oxan-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(oxan-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2-[2-(oxan-3-yl)ethylamino]benzoate is COC(=O)c1ccccc1NCCC1CCCOC1.
What is the InChIKey of methyl 2-[2-(oxan-3-yl)ethylamino]benzoate?
The InChIKey is VLROUCLHLPVZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-15(17)13-6-2-3-7-14(13)16-9-8-12-5-4-10-19-11-12/h2-3,6-7,12,16H,4-5,8-11H2,1H3.
What are the key properties of methyl 2-[2-(oxan-3-yl)ethylamino]benzoate?
methyl 2-[2-(oxan-3-yl)ethylamino]benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(oxan-3-yl)ethylamino]benzoate is sourced from PubChem (CID 118058964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).