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

C18H20BrClFNO — CID 51993891

IUPAC(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@@H](C)NCc1cc(Br)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H20BrClFNO/c1-3-12(2)22-10-14-8-15(19)5-7-18(14)23-11-13-4-6-16(21)9-17(13)20/h4-9,12,22H,3,10-11H2,1-2H3/t12-/m1/s1
InChIKeyNUXHEQSDBKCQKK-GFCCVEGCSA-N
MW400.72 g/mol
LogP5.71
Rot. Bonds7

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

(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 51993891) has the molecular formula C18H20BrClFNO and a molecular weight of 400.72 g/mol. Its IUPAC name is (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID51993891
Molecular FormulaC18H20BrClFNO
Molecular Weight400.72 g/mol
Exact Mass399.04
IUPAC Name(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@@H](C)NCc1cc(Br)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H20BrClFNO/c1-3-12(2)22-10-14-8-15(19)5-7-18(14)23-11-13-4-6-16(21)9-17(13)20/h4-9,12,22H,3,10-11H2,1-2H3/t12-/m1/s1
InChIKeyNUXHEQSDBKCQKK-GFCCVEGCSA-N
XLogP5.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291422
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291448
(2R)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 51992052
[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 60879629
[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanol
CID 28825760
(2S)-N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993745
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717039
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854
(2S)-N-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993671

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 51993891) is (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is CC[C@@H](C)NCc1cc(Br)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is NUXHEQSDBKCQKK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20BrClFNO/c1-3-12(2)22-10-14-8-15(19)5-7-18(14)23-11-13-4-6-16(21)9-17(13)20/h4-9,12,22H,3,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 400.72 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 51993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).