p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(methylamino)propoxy)-, ethyl ester

HCID 40698

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Basic information

CAS: 53251-85-7
Standard SMILES: CCOC(=O)c1c(C)ccc(C(C)C)c1OCC(O)CNC
InChIKey: IZNBPULXWXVBDC-UHFFFAOYSA-N
Molecular formula: C17H27NO4
Average molar mass: 309.4 g/mol
Monoisotopic mass: 309.19400834

Names & identifiers

Preferred name: p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(methylamino)propoxy)-, ethyl ester
IUPAC: ethyl 2-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
English name: 3-[2-Hydroxy-3-(methylamino)propoxy]-p-cymene-2-carboxylic acid ethyl ester
Molecular formula: C17H27NO4
Molecular weight: 309.4

Names & synonyms

BRN 275123653251-85-7Ethyl 3-(2-hydroxy-3-(methylamino)propoxy)-p-cymene-2-carboxylatep-CYMENE-2-CARBOXYLIC ACID, 3-(2-HYDROXY-3-(METHYLAMINO)PROPOXY)-, ETHYL ESTERRefChem:367654DTXSID70967813Ethyl 2-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-3-(propan-2-yl)benzoate3-[2-Hydroxy-3-(methylamino)propoxy]-p-cymene-2-carboxylic acid ethyl esterBenzoic acid, 2-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-3-(1-methylethyl)-, ethyl ester

Database identifiers

CAS: 53251-85-7
PubChem CID: 40698
DTXSID: DTXSID70967813
Nikkaji: J85.312G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 67.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 22
Formal charge: 0
Complexity: 335

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