2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride

C12H24Cl3N3O2 — CID 67652771

IUPAC2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride
SMILESCl.Cl.Cl.NC1=CC=C2C(C1)N(CCO)CCN2CCO
InChIInChI=1S/C12H21N3O2.3ClH/c13-10-1-2-11-12(9-10)15(6-8-17)4-3-14(11)5-7-16;;;/h1-2,12,16-17H,3-9,13H2;3*1H
InChIKeyPBVVLFKOLJXRMI-UHFFFAOYSA-N
MW348.70 g/mol
LogP0.35
Rot. Bonds4

About 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride

2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride (PubChem CID 67652771) has the molecular formula C12H24Cl3N3O2 and a molecular weight of 348.70 g/mol. Its IUPAC name is 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride.

Molecular Properties

Compound Name2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride
PubChem CID67652771
Molecular FormulaC12H24Cl3N3O2
Molecular Weight348.70 g/mol
Exact Mass347.09
IUPAC Name2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride
SMILESCl.Cl.Cl.NC1=CC=C2C(C1)N(CCO)CCN2CCO
InChIInChI=1S/C12H21N3O2.3ClH/c13-10-1-2-11-12(9-10)15(6-8-17)4-3-14(11)5-7-16;;;/h1-2,12,16-17H,3-9,13H2;3*1H
InChIKeyPBVVLFKOLJXRMI-UHFFFAOYSA-N
XLogP0.35
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.70
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride?
The IUPAC name of 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride (CID 67652771) is 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride.
What is the SMILES notation for 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride?
The canonical SMILES for 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride is Cl.Cl.Cl.NC1=CC=C2C(C1)N(CCO)CCN2CCO.
What is the InChIKey of 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride?
The InChIKey is PBVVLFKOLJXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.3ClH/c13-10-1-2-11-12(9-10)15(6-8-17)4-3-14(11)5-7-16;;;/h1-2,12,16-17H,3-9,13H2;3*1H.
What are the key properties of 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride?
2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride has a molecular weight of 348.70 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-4-(2-hydroxyethyl)-2,3,8,8a-tetrahydroquinoxalin-1-yl]ethanol;trihydrochloride is sourced from PubChem (CID 67652771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).