4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol

C13H14BrNOS — CID 61238208

IUPAC4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol
SMILESOc1ccc(CCNCc2csc(Br)c2)cc1
InChIInChI=1S/C13H14BrNOS/c14-13-7-11(9-17-13)8-15-6-5-10-1-3-12(16)4-2-10/h1-4,7,9,15-16H,5-6,8H2
InChIKeyXYSBQTVBCRHFBL-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.55
Rot. Bonds5

About 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol

4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol (PubChem CID 61238208) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol
PubChem CID61238208
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol
SMILESOc1ccc(CCNCc2csc(Br)c2)cc1
InChIInChI=1S/C13H14BrNOS/c14-13-7-11(9-17-13)8-15-6-5-10-1-3-12(16)4-2-10/h1-4,7,9,15-16H,5-6,8H2
InChIKeyXYSBQTVBCRHFBL-UHFFFAOYSA-N
XLogP3.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 43431893
4-[3-[(5-bromothiophen-3-yl)methylamino]butyl]phenol
CID 43746723
4-[2-[(4-bromophenyl)methylamino]ethyl]phenol
CID 61236714
2-bromo-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 55146378
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
2-bromo-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61392226
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol (CID 61238208) is 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol is Oc1ccc(CCNCc2csc(Br)c2)cc1.
What is the InChIKey of 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol?
The InChIKey is XYSBQTVBCRHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-13-7-11(9-17-13)8-15-6-5-10-1-3-12(16)4-2-10/h1-4,7,9,15-16H,5-6,8H2.
What are the key properties of 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol?
4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol has a molecular weight of 312.23 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 61238208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).