4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol

C13H14BrNOS — CID 113229716

IUPAC4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
SMILESCC(NCc1cc(Br)ccc1O)c1cccs1
InChIInChI=1S/C13H14BrNOS/c1-9(13-3-2-6-17-13)15-8-10-7-11(14)4-5-12(10)16/h2-7,9,15-16H,8H2,1H3
InChIKeyDHUOSFQUZWVBLG-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.07
Rot. Bonds4

About 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol

4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol (PubChem CID 113229716) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
PubChem CID113229716
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
SMILESCC(NCc1cc(Br)ccc1O)c1cccs1
InChIInChI=1S/C13H14BrNOS/c1-9(13-3-2-6-17-13)15-8-10-7-11(14)4-5-12(10)16/h2-7,9,15-16H,8H2,1H3
InChIKeyDHUOSFQUZWVBLG-UHFFFAOYSA-N
XLogP4.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 28683494
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398329
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 28833552
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
2-methyl-6-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 103940711
N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43225947
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol (CID 113229716) is 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol is CC(NCc1cc(Br)ccc1O)c1cccs1.
What is the InChIKey of 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
The InChIKey is DHUOSFQUZWVBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-9(13-3-2-6-17-13)15-8-10-7-11(14)4-5-12(10)16/h2-7,9,15-16H,8H2,1H3.
What are the key properties of 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol has a molecular weight of 312.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol is sourced from PubChem (CID 113229716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).