1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C13H22BrNO2S — CID 110892578

IUPAC1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCN(Cc1cc(Br)cs1)CC(O)COC(C)(C)C
InChIInChI=1S/C13H22BrNO2S/c1-13(2,3)17-8-11(16)6-15(4)7-12-5-10(14)9-18-12/h5,9,11,16H,6-8H2,1-4H3
InChIKeyYCBBQDRSQZGTNG-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.12
Rot. Bonds6

About 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 110892578) has the molecular formula C13H22BrNO2S and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID110892578
Molecular FormulaC13H22BrNO2S
Molecular Weight336.30 g/mol
Exact Mass335.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCN(Cc1cc(Br)cs1)CC(O)COC(C)(C)C
InChIInChI=1S/C13H22BrNO2S/c1-13(2,3)17-8-11(16)6-15(4)7-12-5-10(14)9-18-12/h5,9,11,16H,6-8H2,1-4H3
InChIKeyYCBBQDRSQZGTNG-UHFFFAOYSA-N
XLogP3.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-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

1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol
CID 107263807
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol
CID 115475103
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110880362
1-[(2-methylpropan-2-yl)oxy]-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 110898600
1-N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-1-N-methylbutane-1,2-diamine
CID 62475450
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63864847
3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanehydrazide
CID 63584163
1-(4-bromothiophen-2-yl)-3-methoxypropan-2-ol
CID 62606170
N'-[(4-bromothiophen-2-yl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62259572
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997103
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190706

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 110892578) is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CN(Cc1cc(Br)cs1)CC(O)COC(C)(C)C.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is YCBBQDRSQZGTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2S/c1-13(2,3)17-8-11(16)6-15(4)7-12-5-10(14)9-18-12/h5,9,11,16H,6-8H2,1-4H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 336.30 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 110892578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).