1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol

C14H24BrNO3S — CID 60743700

IUPAC1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
SMILESCCCCOCCOCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C14H24BrNO3S/c1-2-3-6-18-7-8-19-11-12(17)9-16-10-13-4-5-14(15)20-13/h4-5,12,16-17H,2-3,6-11H2,1H3
InChIKeyOTQCSOHELWVSLU-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.79
Rot. Bonds12

About 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol

1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol (PubChem CID 60743700) has the molecular formula C14H24BrNO3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
PubChem CID60743700
Molecular FormulaC14H24BrNO3S
Molecular Weight366.32 g/mol
Exact Mass365.07
IUPAC Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
SMILESCCCCOCCOCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C14H24BrNO3S/c1-2-3-6-18-7-8-19-11-12(17)9-16-10-13-4-5-14(15)20-13/h4-5,12,16-17H,2-3,6-11H2,1H3
InChIKeyOTQCSOHELWVSLU-UHFFFAOYSA-N
XLogP2.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60744071
1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol
CID 60969907
1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 60744441
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365
1-(2-butoxyethoxy)-3-[(6-methyl-3-pyridinyl)methylamino]propan-2-ol
CID 60969174

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol (CID 60743700) is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol is CCCCOCCOCC(O)CNCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol?
The InChIKey is OTQCSOHELWVSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO3S/c1-2-3-6-18-7-8-19-11-12(17)9-16-10-13-4-5-14(15)20-13/h4-5,12,16-17H,2-3,6-11H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol?
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol has a molecular weight of 366.32 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol is sourced from PubChem (CID 60743700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).