2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol

C13H19BrFNO — CID 61246252

IUPAC2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNO/c1-9(2)5-11(8-17)16-7-10-3-4-13(15)12(14)6-10/h3-4,6,9,11,16-17H,5,7-8H2,1-2H3
InChIKeyFSJZBCWSQWZODH-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.08
Rot. Bonds6

About 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol

2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 61246252) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID61246252
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNO/c1-9(2)5-11(8-17)16-7-10-3-4-13(15)12(14)6-10/h3-4,6,9,11,16-17H,5,7-8H2,1-2H3
InChIKeyFSJZBCWSQWZODH-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
CID 71415314
4-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]phenol
CID 61240678
2-[(3,4-dibromophenyl)methylamino]propane-1,3-diol
CID 75525106
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 105026288
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol (CID 61246252) is 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol is CC(C)CC(CO)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is FSJZBCWSQWZODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-9(2)5-11(8-17)16-7-10-3-4-13(15)12(14)6-10/h3-4,6,9,11,16-17H,5,7-8H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol?
2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 304.20 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 61246252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).