(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine

C26H28BrCl2NO2 — CID 124546867

IUPAC(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H28BrCl2NO2/c1-3-31-25-15-20(16-30-18(2)12-13-19-8-5-4-6-9-19)14-22(27)26(25)32-17-21-23(28)10-7-11-24(21)29/h4-11,14-15,18,30H,3,12-13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyNWELFQSRWYLTBD-GOSISDBHSA-N
MW537.33 g/mol
LogP7.84
Rot. Bonds11

About (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine

(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 124546867) has the molecular formula C26H28BrCl2NO2 and a molecular weight of 537.33 g/mol. Its IUPAC name is (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID124546867
Molecular FormulaC26H28BrCl2NO2
Molecular Weight537.33 g/mol
Exact Mass535.07
IUPAC Name(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H28BrCl2NO2/c1-3-31-25-15-20(16-30-18(2)12-13-19-8-5-4-6-9-19)14-22(27)26(25)32-17-21-23(28)10-7-11-24(21)29/h4-11,14-15,18,30H,3,12-13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyNWELFQSRWYLTBD-GOSISDBHSA-N
XLogP7.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.33
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine with MolForge

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Related Compounds

(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 51997136
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 51991371
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 124546867) is (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is CCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is NWELFQSRWYLTBD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28BrCl2NO2/c1-3-31-25-15-20(16-30-18(2)12-13-19-8-5-4-6-9-19)14-22(27)26(25)32-17-21-23(28)10-7-11-24(21)29/h4-11,14-15,18,30H,3,12-13,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 537.33 g/mol, XLogP of 7.84, 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-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 124546867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).