methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate

C16H25NO5 — CID 663343

IUPACmethyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate
SMILESCCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC
InChIInChI=1S/C16H25NO5/c1-3-10-22-15-5-4-13(11-14(15)16(20)21-2)12-17(6-8-18)7-9-19/h4-5,11,18-19H,3,6-10,12H2,1-2H3
InChIKeyJBLACDPVLDUQIL-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.05
Rot. Bonds10

About methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate

methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate (PubChem CID 663343) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate
PubChem CID663343
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate
SMILESCCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC
InChIInChI=1S/C16H25NO5/c1-3-10-22-15-5-4-13(11-14(15)16(20)21-2)12-17(6-8-18)7-9-19/h4-5,11,18-19H,3,6-10,12H2,1-2H3
InChIKeyJBLACDPVLDUQIL-UHFFFAOYSA-N
XLogP1.05
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate?
The IUPAC name of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate (CID 663343) is methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate.
What is the SMILES notation for methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate?
The canonical SMILES for methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate is CCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC.
What is the InChIKey of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate?
The InChIKey is JBLACDPVLDUQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-3-10-22-15-5-4-13(11-14(15)16(20)21-2)12-17(6-8-18)7-9-19/h4-5,11,18-19H,3,6-10,12H2,1-2H3.
What are the key properties of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate?
methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate has a molecular weight of 311.38 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-propoxybenzoate is sourced from PubChem (CID 663343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).