2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol

C16H19NO4 — CID 166298254

IUPAC2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol
SMILESCC(NC(CO)Cc1ccoc1)c1cccc2c1OCO2
InChIInChI=1S/C16H19NO4/c1-11(14-3-2-4-15-16(14)21-10-20-15)17-13(8-18)7-12-5-6-19-9-12/h2-6,9,11,13,17-18H,7-8,10H2,1H3
InChIKeyBLNJUUPHEVHSAT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol

2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol (PubChem CID 166298254) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol
PubChem CID166298254
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol
SMILESCC(NC(CO)Cc1ccoc1)c1cccc2c1OCO2
InChIInChI=1S/C16H19NO4/c1-11(14-3-2-4-15-16(14)21-10-20-15)17-13(8-18)7-12-5-6-19-9-12/h2-6,9,11,13,17-18H,7-8,10H2,1H3
InChIKeyBLNJUUPHEVHSAT-UHFFFAOYSA-N
XLogP2.26
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol?
The IUPAC name of 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol (CID 166298254) is 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol?
The canonical SMILES for 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol is CC(NC(CO)Cc1ccoc1)c1cccc2c1OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol?
The InChIKey is BLNJUUPHEVHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(14-3-2-4-15-16(14)21-10-20-15)17-13(8-18)7-12-5-6-19-9-12/h2-6,9,11,13,17-18H,7-8,10H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol?
2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol has a molecular weight of 289.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-4-yl)ethylamino]-3-(furan-3-yl)propan-1-ol is sourced from PubChem (CID 166298254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).