2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol

C13H15BrN2O — CID 116983580

IUPAC2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol
SMILESNC(CO)c1cc2c3c(c1)c(Br)cn3CCC2
InChIInChI=1S/C13H15BrN2O/c14-11-6-16-3-1-2-8-4-9(12(15)7-17)5-10(11)13(8)16/h4-6,12,17H,1-3,7,15H2
InChIKeyVMUWYVZEVXTZTA-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.34
Rot. Bonds2

About 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol

2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol (PubChem CID 116983580) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol.

Molecular Properties

Compound Name2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol
PubChem CID116983580
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol
SMILESNC(CO)c1cc2c3c(c1)c(Br)cn3CCC2
InChIInChI=1S/C13H15BrN2O/c14-11-6-16-3-1-2-8-4-9(12(15)7-17)5-10(11)13(8)16/h4-6,12,17H,1-3,7,15H2
InChIKeyVMUWYVZEVXTZTA-UHFFFAOYSA-N
XLogP2.34
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983615
2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
CID 116983551
1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983585
2-amino-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 83901569
[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983982
(2R)-2-amino-2-(3,5-dibromo-4-methoxyphenyl)ethanol
CID 66516252
2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
CID 116983687
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
(2S)-2-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 96746862
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
N-methyl-1-(6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methanamine
CID 178168469
2-amino-2-(7-bromo-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanol
CID 84813640

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol?
The IUPAC name of 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol (CID 116983580) is 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol.
What is the SMILES notation for 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol?
The canonical SMILES for 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol is NC(CO)c1cc2c3c(c1)c(Br)cn3CCC2.
What is the InChIKey of 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol?
The InChIKey is VMUWYVZEVXTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-11-6-16-3-1-2-8-4-9(12(15)7-17)5-10(11)13(8)16/h4-6,12,17H,1-3,7,15H2.
What are the key properties of 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol?
2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol has a molecular weight of 295.18 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol is sourced from PubChem (CID 116983580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).