N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

C20H25BrFNO2 — CID 66533142

IUPACN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C20H25BrFNO2/c1-4-14(3)23-12-16-10-19(24-5-2)20(11-17(16)21)25-13-15-8-6-7-9-18(15)22/h6-11,14,23H,4-5,12-13H2,1-3H3
InChIKeyMODAACKDMYXXAG-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.45
Rot. Bonds9

About N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 66533142) has the molecular formula C20H25BrFNO2 and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID66533142
Molecular FormulaC20H25BrFNO2
Molecular Weight410.33 g/mol
Exact Mass409.11
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C20H25BrFNO2/c1-4-14(3)23-12-16-10-19(24-5-2)20(11-17(16)21)25-13-15-8-6-7-9-18(15)22/h6-11,14,23H,4-5,12-13H2,1-3H3
InChIKeyMODAACKDMYXXAG-UHFFFAOYSA-N
XLogP5.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66533045
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717120
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 66533142) is N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is CCOc1cc(CNC(C)CC)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is MODAACKDMYXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO2/c1-4-14(3)23-12-16-10-19(24-5-2)20(11-17(16)21)25-13-15-8-6-7-9-18(15)22/h6-11,14,23H,4-5,12-13H2,1-3H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 410.33 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 66533142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).