1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol

C13H19BrFNO2 — CID 114164721

IUPAC1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H19BrFNO2/c1-13(17,3-4-18-2)9-16-8-10-5-11(14)7-12(15)6-10/h5-7,16-17H,3-4,8-9H2,1-2H3
InChIKeyNJCGLNHGTZFZBH-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.47
Rot. Bonds7

About 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol

1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 114164721) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
PubChem CID114164721
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H19BrFNO2/c1-13(17,3-4-18-2)9-16-8-10-5-11(14)7-12(15)6-10/h5-7,16-17H,3-4,8-9H2,1-2H3
InChIKeyNJCGLNHGTZFZBH-UHFFFAOYSA-N
XLogP2.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
CID 106250300
1-(3-bromo-5-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 79711078
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
1-[(2,5-difluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113237042
1-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106255103
N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79710055
1-[1-(3,5-difluorophenyl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784250
4-methoxy-2-methyl-1-[[4-(2-methylpropyl)phenyl]methylamino]butan-2-ol
CID 103748411
1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113244921

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol (CID 114164721) is 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is NJCGLNHGTZFZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-13(17,3-4-18-2)9-16-8-10-5-11(14)7-12(15)6-10/h5-7,16-17H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 320.20 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 114164721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).