1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol

C13H20BrNO2 — CID 113291156

IUPAC1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
SMILESCOc1ccc(Br)cc1CC(O)CCN(C)C
InChIInChI=1S/C13H20BrNO2/c1-15(2)7-6-12(16)9-10-8-11(14)4-5-13(10)17-3/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyLUSRMNNJVUSFOW-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.31
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol

1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol (PubChem CID 113291156) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
PubChem CID113291156
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
SMILESCOc1ccc(Br)cc1CC(O)CCN(C)C
InChIInChI=1S/C13H20BrNO2/c1-15(2)7-6-12(16)9-10-8-11(14)4-5-13(10)17-3/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyLUSRMNNJVUSFOW-UHFFFAOYSA-N
XLogP2.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346330
1-(5-bromo-2-methoxyphenyl)undecan-2-ol
CID 115779222
1-(5-bromo-2-methoxyphenyl)-4-cyclopentylbutan-2-ol
CID 115779341
1-(5-bromo-2-methoxyphenyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927579
1-(5-bromo-2-methoxyphenyl)-3-cyclobutylpropan-2-ol
CID 103169906
1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 115779296
3-(5-bromo-2-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092611
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
CID 103456639
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
1-(4-bromophenyl)-4-(dimethylamino)butan-2-ol
CID 115346011

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol (CID 113291156) is 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol is COc1ccc(Br)cc1CC(O)CCN(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol?
The InChIKey is LUSRMNNJVUSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-15(2)7-6-12(16)9-10-8-11(14)4-5-13(10)17-3/h4-5,8,12,16H,6-7,9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol?
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 113291156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).