4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol

C12H20BrNOS — CID 66452184

IUPAC4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
SMILESCC(O)C(C)(C)CN(C)Cc1csc(Br)c1
InChIInChI=1S/C12H20BrNOS/c1-9(15)12(2,3)8-14(4)6-10-5-11(13)16-7-10/h5,7,9,15H,6,8H2,1-4H3
InChIKeyXSAIEZQZRSMGBW-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.35
Rot. Bonds5

About 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol

4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol (PubChem CID 66452184) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
PubChem CID66452184
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
SMILESCC(O)C(C)(C)CN(C)Cc1csc(Br)c1
InChIInChI=1S/C12H20BrNOS/c1-9(15)12(2,3)8-14(4)6-10-5-11(13)16-7-10/h5,7,9,15H,6,8H2,1-4H3
InChIKeyXSAIEZQZRSMGBW-UHFFFAOYSA-N
XLogP3.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pentan-3-ol
CID 115919436
N-[(5-bromothiophen-3-yl)methyl]-N,2,2-trimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62260009
N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928808
1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
CID 112561425
N-[(5-bromothiophen-3-yl)methyl]-N'-tert-butyl-N,2-dimethylpropane-1,3-diamine
CID 62462074
3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62618148
4-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66454766
N'-[(5-bromothiophen-3-yl)methyl]-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 62557712
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105345828
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol (CID 66452184) is 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol is CC(O)C(C)(C)CN(C)Cc1csc(Br)c1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol?
The InChIKey is XSAIEZQZRSMGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-9(15)12(2,3)8-14(4)6-10-5-11(13)16-7-10/h5,7,9,15H,6,8H2,1-4H3.
What are the key properties of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol?
4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol has a molecular weight of 306.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 66452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).