2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol

C13H13BrN2O3S — CID 78953766

IUPAC2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H13BrN2O3S/c14-13-6-5-11(20-13)7-15-8-12(17)9-1-3-10(4-2-9)16(18)19/h1-6,12,15,17H,7-8H2
InChIKeyHNBBGMRJLRLFQT-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.24
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol

2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol (PubChem CID 78953766) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
PubChem CID78953766
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H13BrN2O3S/c14-13-6-5-11(20-13)7-15-8-12(17)9-1-3-10(4-2-9)16(18)19/h1-6,12,15,17H,7-8H2
InChIKeyHNBBGMRJLRLFQT-UHFFFAOYSA-N
XLogP3.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol 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

2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
(1S)-1-(4-bromophenyl)-2-[(5-methylthiophen-2-yl)methylamino]ethanol
CID 125467354
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-chlorophenyl)ethanol
CID 106046807
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
CID 106046953
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
2-[(5-bromothiophen-2-yl)methylamino]-1-(2-fluorophenyl)ethanol
CID 60743964
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol (CID 78953766) is 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CNCc2ccc(Br)s2)cc1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol?
The InChIKey is HNBBGMRJLRLFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c14-13-6-5-11(20-13)7-15-8-12(17)9-1-3-10(4-2-9)16(18)19/h1-6,12,15,17H,7-8H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol?
2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol has a molecular weight of 357.23 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 78953766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).