3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C13H18BrNO2 — CID 117483744

IUPAC3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCNCC(O)c1c(O)c(Br)cc2c1CCCC2
InChIInChI=1S/C13H18BrNO2/c1-15-7-11(16)12-9-5-3-2-4-8(9)6-10(14)13(12)17/h6,11,15-17H,2-5,7H2,1H3
InChIKeyAQVRRWJAXGIDDK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.29
Rot. Bonds3

About 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol

3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 117483744) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID117483744
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCNCC(O)c1c(O)c(Br)cc2c1CCCC2
InChIInChI=1S/C13H18BrNO2/c1-15-7-11(16)12-9-5-3-2-4-8(9)6-10(14)13(12)17/h6,11,15-17H,2-5,7H2,1H3
InChIKeyAQVRRWJAXGIDDK-UHFFFAOYSA-N
XLogP2.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117481938
1-bromo-3-[1-hydroxy-2-(methylamino)ethyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117499843
4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117497465
6-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-3-methylphenol
CID 84806395
2-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117316238
4-[1-hydroxy-2-(methylamino)ethyl]-6-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 117319735
2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 84712986
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-(methylamino)ethanol
CID 117413072
2-(methylamino)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)ethanol
CID 84677134
1-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanol
CID 117456563
1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 84708520
3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 117383063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 117483744) is 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CNCC(O)c1c(O)c(Br)cc2c1CCCC2.
What is the InChIKey of 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is AQVRRWJAXGIDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15-7-11(16)12-9-5-3-2-4-8(9)6-10(14)13(12)17/h6,11,15-17H,2-5,7H2,1H3.
What are the key properties of 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 300.20 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-hydroxy-2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 117483744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).