methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate

C16H23NO3 — CID 103923703

IUPACmethyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)C1CCOCC1
InChIInChI=1S/C16H23NO3/c1-12(13-7-9-20-10-8-13)17-11-14-5-3-4-6-15(14)16(18)19-2/h3-6,12-13,17H,7-11H2,1-2H3
InChIKeyVIHNODHXSSAKHL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate

methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate (PubChem CID 103923703) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
PubChem CID103923703
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)C1CCOCC1
InChIInChI=1S/C16H23NO3/c1-12(13-7-9-20-10-8-13)17-11-14-5-3-4-6-15(14)16(18)19-2/h3-6,12-13,17H,7-11H2,1-2H3
InChIKeyVIHNODHXSSAKHL-UHFFFAOYSA-N
XLogP2.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103901284
methyl 2-[(oxolan-3-ylamino)methyl]benzoate
CID 80716904
methyl 2-(oxan-4-yloxymethyl)benzoate
CID 81434511
methyl 2-[2-[(1-cyclopropylethylamino)methyl]phenyl]acetate
CID 115461620
1-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 103779552
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate
CID 62406452
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 3-[(1-cyclopropylethylamino)methyl]furan-2-carboxylate
CID 43776577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate (CID 103923703) is methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate is COC(=O)c1ccccc1CNC(C)C1CCOCC1.
What is the InChIKey of methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate?
The InChIKey is VIHNODHXSSAKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(13-7-9-20-10-8-13)17-11-14-5-3-4-6-15(14)16(18)19-2/h3-6,12-13,17H,7-11H2,1-2H3.
What are the key properties of methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate?
methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 103923703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).