3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol

C12H17BrN2O3S — CID 106160784

IUPAC3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3S/c1-8(12(7-16)19-2)14-6-9-3-10(13)5-11(4-9)15(17)18/h3-5,8,12,14,16H,6-7H2,1-2H3
InChIKeyILNHWUVTKUNVNF-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.56
Rot. Bonds7

About 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160784) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106160784
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3S/c1-8(12(7-16)19-2)14-6-9-3-10(13)5-11(4-9)15(17)18/h3-5,8,12,14,16H,6-7H2,1-2H3
InChIKeyILNHWUVTKUNVNF-UHFFFAOYSA-N
XLogP2.56
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.56
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'}

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 103351098
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388221

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol (CID 106160784) is 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is ILNHWUVTKUNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8(12(7-16)19-2)14-6-9-3-10(13)5-11(4-9)15(17)18/h3-5,8,12,14,16H,6-7H2,1-2H3.
What are the key properties of 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 349.25 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).