methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate

C15H19NO3 — CID 55030210

IUPACmethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCC1CCC=CO1
InChIInChI=1S/C15H19NO3/c1-11-6-7-14(13(9-11)15(17)18-2)16-10-12-5-3-4-8-19-12/h4,6-9,12,16H,3,5,10H2,1-2H3
InChIKeyUBTOSDGURPVIRG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate

methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate (PubChem CID 55030210) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate
PubChem CID55030210
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCC1CCC=CO1
InChIInChI=1S/C15H19NO3/c1-11-6-7-14(13(9-11)15(17)18-2)16-10-12-5-3-4-8-19-12/h4,6-9,12,16H,3,5,10H2,1-2H3
InChIKeyUBTOSDGURPVIRG-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
CID 62065809
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62065247
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
CID 62066694
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-4-fluorophenyl]carbamate
CID 107240750
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenyl]carbamate
CID 107240161
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
CID 62066171
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62064207
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate (CID 55030210) is methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate is COC(=O)c1cc(C)ccc1NCC1CCC=CO1.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate?
The InChIKey is UBTOSDGURPVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-6-7-14(13(9-11)15(17)18-2)16-10-12-5-3-4-8-19-12/h4,6-9,12,16H,3,5,10H2,1-2H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate?
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate has a molecular weight of 261.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate is sourced from PubChem (CID 55030210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).