N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine

C13H18BrF2NO — CID 43221077

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H18BrF2NO/c1-8(2)9(3)17-7-10-6-11(14)4-5-12(10)18-13(15)16/h4-6,8-9,13,17H,7H2,1-3H3
InChIKeyAQLOBWQDDRKNCH-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.18
Rot. Bonds6

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine (PubChem CID 43221077) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
PubChem CID43221077
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H18BrF2NO/c1-8(2)9(3)17-7-10-6-11(14)4-5-12(10)18-13(15)16/h4-6,8-9,13,17H,7H2,1-3H3
InChIKeyAQLOBWQDDRKNCH-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
CID 115889295
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
CID 107582286
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715327
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine (CID 43221077) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine is CC(C)C(C)NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine?
The InChIKey is AQLOBWQDDRKNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-8(2)9(3)17-7-10-6-11(14)4-5-12(10)18-13(15)16/h4-6,8-9,13,17H,7H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine has a molecular weight of 322.19 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 43221077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).