2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol

C10H12BrNO3 — CID 117437407

IUPAC2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
SMILESCc1c(Br)cc2c(c1C(N)CO)OCO2
InChIInChI=1S/C10H12BrNO3/c1-5-6(11)2-8-10(15-4-14-8)9(5)7(12)3-13/h2,7,13H,3-4,12H2,1H3
InChIKeyDHTKVLRBNMIOBL-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.48
Rot. Bonds2

About 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol

2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol (PubChem CID 117437407) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol.

Molecular Properties

Compound Name2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
PubChem CID117437407
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
SMILESCc1c(Br)cc2c(c1C(N)CO)OCO2
InChIInChI=1S/C10H12BrNO3/c1-5-6(11)2-8-10(15-4-14-8)9(5)7(12)3-13/h2,7,13H,3-4,12H2,1H3
InChIKeyDHTKVLRBNMIOBL-UHFFFAOYSA-N
XLogP1.48
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
2-amino-2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117464755
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297529
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117480231
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
2-(1-amino-2-hydroxyethyl)-5-bromo-3,6-dimethylphenol
CID 82623841
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
2-amino-2-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117471433

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol?
The IUPAC name of 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol (CID 117437407) is 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol.
What is the SMILES notation for 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol?
The canonical SMILES for 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol is Cc1c(Br)cc2c(c1C(N)CO)OCO2.
What is the InChIKey of 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol?
The InChIKey is DHTKVLRBNMIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-5-6(11)2-8-10(15-4-14-8)9(5)7(12)3-13/h2,7,13H,3-4,12H2,1H3.
What are the key properties of 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol?
2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol has a molecular weight of 274.11 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol is sourced from PubChem (CID 117437407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).