2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol

C14H16BrNOS — CID 65246469

IUPAC2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol
SMILESCc1cc(CNCc2ccc(O)c(Br)c2)sc1C
InChIInChI=1S/C14H16BrNOS/c1-9-5-12(18-10(9)2)8-16-7-11-3-4-14(17)13(15)6-11/h3-6,16-17H,7-8H2,1-2H3
InChIKeyMRDVIQVTMBDAAL-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.12
Rot. Bonds4

About 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol

2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol (PubChem CID 65246469) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol
PubChem CID65246469
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol
SMILESCc1cc(CNCc2ccc(O)c(Br)c2)sc1C
InChIInChI=1S/C14H16BrNOS/c1-9-5-12(18-10(9)2)8-16-7-11-3-4-14(17)13(15)6-11/h3-6,16-17H,7-8H2,1-2H3
InChIKeyMRDVIQVTMBDAAL-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60957070
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 65246200
1-(3-bromo-5-fluorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 79710421
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
CID 60657621
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
1-(4-bromo-3-methylphenyl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 66472417
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
1-(4-bromo-2-chlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 115654593
2-bromo-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 55146378

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol (CID 65246469) is 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol is Cc1cc(CNCc2ccc(O)c(Br)c2)sc1C.
What is the InChIKey of 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol?
The InChIKey is MRDVIQVTMBDAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-9-5-12(18-10(9)2)8-16-7-11-3-4-14(17)13(15)6-11/h3-6,16-17H,7-8H2,1-2H3.
What are the key properties of 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol?
2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol has a molecular weight of 326.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 65246469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).