2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol

C13H18BrNO3 — CID 61056570

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
SMILESCC(C)CNC(CO)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H18BrNO3/c1-8(2)5-15-11(6-16)9-3-10(14)13-12(4-9)17-7-18-13/h3-4,8,11,15-16H,5-7H2,1-2H3
InChIKeyJCZRJLCGQUXEND-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.46
Rot. Bonds5

About 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol (PubChem CID 61056570) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
PubChem CID61056570
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
SMILESCC(C)CNC(CO)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H18BrNO3/c1-8(2)5-15-11(6-16)9-3-10(14)13-12(4-9)17-7-18-13/h3-4,8,11,15-16H,5-7H2,1-2H3
InChIKeyJCZRJLCGQUXEND-UHFFFAOYSA-N
XLogP2.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
CID 61048853
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
CID 83176800
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetic acid
CID 61002763
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 65385061
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethylamino]ethanol
CID 61050221
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol (CID 61056570) is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol is CC(C)CNC(CO)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
The InChIKey is JCZRJLCGQUXEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(2)5-15-11(6-16)9-3-10(14)13-12(4-9)17-7-18-13/h3-4,8,11,15-16H,5-7H2,1-2H3.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol has a molecular weight of 316.20 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol is sourced from PubChem (CID 61056570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).