4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol

C11H17BrClNOS — CID 103527434

IUPAC4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H17BrClNOS/c1-11(2,3-4-15)7-14-6-8-5-9(12)10(13)16-8/h5,14-15H,3-4,6-7H2,1-2H3
InChIKeyQWUTVHMZVCNBGQ-UHFFFAOYSA-N
MW326.69 g/mol
LogP3.66
Rot. Bonds6

About 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol

4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 103527434) has the molecular formula C11H17BrClNOS and a molecular weight of 326.69 g/mol. Its IUPAC name is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
PubChem CID103527434
Molecular FormulaC11H17BrClNOS
Molecular Weight326.69 g/mol
Exact Mass324.99
IUPAC Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H17BrClNOS/c1-11(2,3-4-15)7-14-6-8-5-9(12)10(13)16-8/h5,14-15H,3-4,6-7H2,1-2H3
InChIKeyQWUTVHMZVCNBGQ-UHFFFAOYSA-N
XLogP3.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115750489
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
4-[(5-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103793251
4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708043
N-[(4,5-dibromothiophen-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460897
2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
CID 103527285
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
4-[(5-chloro-1,3-thiazol-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 104879273
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 102837449

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol (CID 103527434) is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNCc1cc(Br)c(Cl)s1.
What is the InChIKey of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is QWUTVHMZVCNBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClNOS/c1-11(2,3-4-15)7-14-6-8-5-9(12)10(13)16-8/h5,14-15H,3-4,6-7H2,1-2H3.
What are the key properties of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 326.69 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 103527434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).