1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

C13H22BrNOS — CID 66002474

IUPAC1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)Cc1ccc(Br)s1
InChIInChI=1S/C13H22BrNOS/c1-10(2)9-15-7-6-13(3,16)8-11-4-5-12(14)17-11/h4-5,10,15-16H,6-9H2,1-3H3
InChIKeyCNMYBSYPAAYNIG-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.44
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (PubChem CID 66002474) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
PubChem CID66002474
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC Name1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)Cc1ccc(Br)s1
InChIInChI=1S/C13H22BrNOS/c1-10(2)9-15-7-6-13(3,16)8-11-4-5-12(14)17-11/h4-5,10,15-16H,6-9H2,1-3H3
InChIKeyCNMYBSYPAAYNIG-UHFFFAOYSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66002664
1-(5-bromothiophen-2-yl)-4-(tert-butylamino)-2-methylbutan-2-ol
CID 66003447
1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001084
1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 106273662
2-methyl-4-(2-methylpropylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 66002862
1-(5-bromothiophen-2-yl)-2,3-dimethylpentan-2-ol
CID 65146918
4-(5-chlorothiophen-2-yl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034530
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
3-methyl-1-(2-methylpropylamino)-5-phenylpentan-3-ol
CID 66003057
1-[(5-bromothiophen-2-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 111118505
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (CID 66002474) is 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is CC(C)CNCCC(C)(O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is CNMYBSYPAAYNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c1-10(2)9-15-7-6-13(3,16)8-11-4-5-12(14)17-11/h4-5,10,15-16H,6-9H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 320.30 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 66002474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).