4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol

C13H14BrNOS — CID 66349922

IUPAC4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
SMILESCCC(Nc1ccsc1)c1cc(Br)ccc1O
InChIInChI=1S/C13H14BrNOS/c1-2-12(15-10-5-6-17-8-10)11-7-9(14)3-4-13(11)16/h3-8,12,15-16H,2H2,1H3
InChIKeyDKTXROATOWVKOM-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.78
Rot. Bonds4

About 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol

4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol (PubChem CID 66349922) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
PubChem CID66349922
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
SMILESCCC(Nc1ccsc1)c1cc(Br)ccc1O
InChIInChI=1S/C13H14BrNOS/c1-2-12(15-10-5-6-17-8-10)11-7-9(14)3-4-13(11)16/h3-8,12,15-16H,2H2,1H3
InChIKeyDKTXROATOWVKOM-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
CID 43687860
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
4-bromo-2-[1-(3-ethylanilino)propyl]phenol
CID 43105601
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
CID 107803859
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 63425315
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol (CID 66349922) is 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol is CCC(Nc1ccsc1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol?
The InChIKey is DKTXROATOWVKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-2-12(15-10-5-6-17-8-10)11-7-9(14)3-4-13(11)16/h3-8,12,15-16H,2H2,1H3.
What are the key properties of 4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol?
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol has a molecular weight of 312.23 g/mol, XLogP of 4.78, 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-3-ylamino)propyl]phenol is sourced from PubChem (CID 66349922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).