methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate

C14H19NO3 — CID 43714476

IUPACmethyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCC2CCOC2)c1C
InChIInChI=1S/C14H19NO3/c1-10-12(14(16)17-2)4-3-5-13(10)15-8-11-6-7-18-9-11/h3-5,11,15H,6-9H2,1-2H3
InChIKeyMQSHRMUPWFODLT-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate

methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate (PubChem CID 43714476) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
PubChem CID43714476
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCC2CCOC2)c1C
InChIInChI=1S/C14H19NO3/c1-10-12(14(16)17-2)4-3-5-13(10)15-8-11-6-7-18-9-11/h3-5,11,15H,6-9H2,1-2H3
InChIKeyMQSHRMUPWFODLT-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-dimethyl-3-(oxan-3-ylmethylamino)benzamide
CID 63740558
2-methyl-3-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 54867006
methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
CID 70873982
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate
CID 142345915
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
N-[2-methyl-3-(oxan-3-ylmethylamino)phenyl]propanamide
CID 63739677
2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
CID 43724682
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-[2-(oxan-3-yl)ethylamino]benzoate
CID 118058964

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate (CID 43714476) is methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate is COC(=O)c1cccc(NCC2CCOC2)c1C.
What is the InChIKey of methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate?
The InChIKey is MQSHRMUPWFODLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-12(14(16)17-2)4-3-5-13(10)15-8-11-6-7-18-9-11/h3-5,11,15H,6-9H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate?
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate is sourced from PubChem (CID 43714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).