1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol

C9H13BrClNOS — CID 112561425

IUPAC1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
SMILESCN(Cc1csc(Br)c1)CC(O)CCl
InChIInChI=1S/C9H13BrClNOS/c1-12(5-8(13)3-11)4-7-2-9(10)14-6-7/h2,6,8,13H,3-5H2,1H3
InChIKeyJNPGDIUBIKQLAF-UHFFFAOYSA-N
MW298.63 g/mol
LogP2.54
Rot. Bonds5

About 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol

1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol (PubChem CID 112561425) has the molecular formula C9H13BrClNOS and a molecular weight of 298.63 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
PubChem CID112561425
Molecular FormulaC9H13BrClNOS
Molecular Weight298.63 g/mol
Exact Mass296.96
IUPAC Name1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
SMILESCN(Cc1csc(Br)c1)CC(O)CCl
InChIInChI=1S/C9H13BrClNOS/c1-12(5-8(13)3-11)4-7-2-9(10)14-6-7/h2,6,8,13H,3-5H2,1H3
InChIKeyJNPGDIUBIKQLAF-UHFFFAOYSA-N
XLogP2.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.63
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-cyclopentylpropan-2-ol
CID 103159866
3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62618148
4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66452184
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
N-[(5-bromothiophen-3-yl)methyl]-N'-tert-butyl-N,2-dimethylpropane-1,3-diamine
CID 62462074
1-chloro-3-[(4-fluorophenyl)methyl-methylamino]propan-2-ol
CID 112561328
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pentan-3-ol
CID 115919436
methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
CID 65473228
2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine
CID 116679722
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
1-(4-bromo-2-chlorophenyl)-3-[(5-bromothiophen-3-yl)methyl-methylamino]propan-1-ol
CID 82777718

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol (CID 112561425) is 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol is CN(Cc1csc(Br)c1)CC(O)CCl.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol?
The InChIKey is JNPGDIUBIKQLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClNOS/c1-12(5-8(13)3-11)4-7-2-9(10)14-6-7/h2,6,8,13H,3-5H2,1H3.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol?
1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol has a molecular weight of 298.63 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol is sourced from PubChem (CID 112561425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).