4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol

C12H12BrNO2S — CID 63378742

IUPAC4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2cc(Br)cs2)c(O)c1
InChIInChI=1S/C12H12BrNO2S/c13-9-3-11(17-7-9)6-14-5-8-1-2-10(15)4-12(8)16/h1-4,7,14-16H,5-6H2
InChIKeyYQKHMTHQEPQFBY-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.21
Rot. Bonds4

About 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol

4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol (PubChem CID 63378742) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol
PubChem CID63378742
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2cc(Br)cs2)c(O)c1
InChIInChI=1S/C12H12BrNO2S/c13-9-3-11(17-7-9)6-14-5-8-1-2-10(15)4-12(8)16/h1-4,7,14-16H,5-6H2
InChIKeyYQKHMTHQEPQFBY-UHFFFAOYSA-N
XLogP3.21
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol
CID 61299654
N-[(4-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 60975561
2-bromo-4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60957070
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
N-[[2-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 28879716
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
CID 64680284
N-[(4-bromothiophen-2-yl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115579770
[5-[[(4-bromothiophen-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 64591802

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol (CID 63378742) is 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol is Oc1ccc(CNCc2cc(Br)cs2)c(O)c1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is YQKHMTHQEPQFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-9-3-11(17-7-9)6-14-5-8-1-2-10(15)4-12(8)16/h1-4,7,14-16H,5-6H2.
What are the key properties of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol?
4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 314.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 63378742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).