2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol

C13H13Br2NOS — CID 102843326

IUPAC2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol
SMILESOCC(NCc1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H13Br2NOS/c14-10-6-12(18-13(10)15)11(8-17)16-7-9-4-2-1-3-5-9/h1-6,11,16-17H,7-8H2
InChIKeyDTEWLDYNLJTFLA-UHFFFAOYSA-N
MW391.13 g/mol
LogP4.10
Rot. Bonds5

About 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol

2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol (PubChem CID 102843326) has the molecular formula C13H13Br2NOS and a molecular weight of 391.13 g/mol. Its IUPAC name is 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol
PubChem CID102843326
Molecular FormulaC13H13Br2NOS
Molecular Weight391.13 g/mol
Exact Mass388.91
IUPAC Name2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol
SMILESOCC(NCc1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H13Br2NOS/c14-10-6-12(18-13(10)15)11(8-17)16-7-9-4-2-1-3-5-9/h1-6,11,16-17H,7-8H2
InChIKeyDTEWLDYNLJTFLA-UHFFFAOYSA-N
XLogP4.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 115793519
3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid
CID 102840631
2-(benzylamino)-2-(4-bromo-5-chlorothiophen-2-yl)acetamide
CID 102840225
2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 102841122
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[2-(3-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 80534054
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-phenylethanol
CID 63182463
5-[[2-amino-1-(4,5-dibromothiophen-2-yl)ethyl]amino]pentan-1-ol
CID 107316823
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
1-(4,5-dibromothiophen-2-yl)-N-ethylethane-1,2-diamine
CID 102839030

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol?
The IUPAC name of 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol (CID 102843326) is 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol.
What is the SMILES notation for 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol?
The canonical SMILES for 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol is OCC(NCc1ccccc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol?
The InChIKey is DTEWLDYNLJTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NOS/c14-10-6-12(18-13(10)15)11(8-17)16-7-9-4-2-1-3-5-9/h1-6,11,16-17H,7-8H2.
What are the key properties of 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol?
2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol has a molecular weight of 391.13 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol is sourced from PubChem (CID 102843326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).