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

C12H17BrFNO2 — CID 114210580

IUPAC2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCCC(CO)NCc1cccc(F)c1Br
InChIInChI=1S/C12H17BrFNO2/c1-17-6-5-10(8-16)15-7-9-3-2-4-11(14)12(9)13/h2-4,10,15-16H,5-8H2,1H3
InChIKeyBNTKXOOXXOKWLF-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.08
Rot. Bonds7

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

2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol (PubChem CID 114210580) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
PubChem CID114210580
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCCC(CO)NCc1cccc(F)c1Br
InChIInChI=1S/C12H17BrFNO2/c1-17-6-5-10(8-16)15-7-9-3-2-4-11(14)12(9)13/h2-4,10,15-16H,5-8H2,1H3
InChIKeyBNTKXOOXXOKWLF-UHFFFAOYSA-N
XLogP2.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114210889
[1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929724
1-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106255103
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104828121
(2R)-2-[(2,3-difluorophenyl)methylamino]butan-1-ol
CID 93043909
1-(2,3-difluorophenyl)-N-ethyl-4-methoxybutan-2-amine
CID 55095513
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
CID 114210362
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methoxypropan-1-ol
CID 106187407
1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105172109
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927780

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The IUPAC name of 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol (CID 114210580) is 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol.
What is the SMILES notation for 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The canonical SMILES for 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol is COCCC(CO)NCc1cccc(F)c1Br.
What is the InChIKey of 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The InChIKey is BNTKXOOXXOKWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-17-6-5-10(8-16)15-7-9-3-2-4-11(14)12(9)13/h2-4,10,15-16H,5-8H2,1H3.
What are the key properties of 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol has a molecular weight of 306.18 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol is sourced from PubChem (CID 114210580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).