1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol

C18H29NO4 — CID 5181159

IUPAC1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCCOc1ccc(CN(C)CC(O)COCC2CCCO2)cc1
InChIInChI=1S/C18H29NO4/c1-3-22-17-8-6-15(7-9-17)11-19(2)12-16(20)13-21-14-18-5-4-10-23-18/h6-9,16,18,20H,3-5,10-14H2,1-2H3
InChIKeyZWKJUCDJQFBPCW-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.07
Rot. Bonds10

About 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol

1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 5181159) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID5181159
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCCOc1ccc(CN(C)CC(O)COCC2CCCO2)cc1
InChIInChI=1S/C18H29NO4/c1-3-22-17-8-6-15(7-9-17)11-19(2)12-16(20)13-21-14-18-5-4-10-23-18/h6-9,16,18,20H,3-5,10-14H2,1-2H3
InChIKeyZWKJUCDJQFBPCW-UHFFFAOYSA-N
XLogP2.07
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 5181159) is 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol is CCOc1ccc(CN(C)CC(O)COCC2CCCO2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is ZWKJUCDJQFBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-3-22-17-8-6-15(7-9-17)11-19(2)12-16(20)13-21-14-18-5-4-10-23-18/h6-9,16,18,20H,3-5,10-14H2,1-2H3.
What are the key properties of 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl-methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 5181159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).