(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine

C26H28BrClFNO2 — CID 51994477

IUPAC(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C26H28BrClFNO2/c1-3-31-25-14-20(16-30-18(2)9-10-19-7-5-4-6-8-19)13-23(27)26(25)32-17-21-11-12-22(29)15-24(21)28/h4-8,11-15,18,30H,3,9-10,16-17H2,1-2H3/t18-/m1/s1
InChIKeyOFUSEBDZNNAKOK-GOSISDBHSA-N
MW520.87 g/mol
LogP7.33
Rot. Bonds11

About (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine

(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51994477) has the molecular formula C26H28BrClFNO2 and a molecular weight of 520.87 g/mol. Its IUPAC name is (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51994477
Molecular FormulaC26H28BrClFNO2
Molecular Weight520.87 g/mol
Exact Mass519.10
IUPAC Name(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C26H28BrClFNO2/c1-3-31-25-14-20(16-30-18(2)9-10-19-7-5-4-6-8-19)13-23(27)26(25)32-17-21-11-12-22(29)15-24(21)28/h4-8,11-15,18,30H,3,9-10,16-17H2,1-2H3/t18-/m1/s1
InChIKeyOFUSEBDZNNAKOK-GOSISDBHSA-N
XLogP7.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine with MolForge

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Related Compounds

(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311
N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525941
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546861
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 51994477) is (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is CCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is OFUSEBDZNNAKOK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28BrClFNO2/c1-3-31-25-14-20(16-30-18(2)9-10-19-7-5-4-6-8-19)13-23(27)26(25)32-17-21-11-12-22(29)15-24(21)28/h4-8,11-15,18,30H,3,9-10,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 520.87 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51994477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).