(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine

C25H26Cl2FNO2 — CID 51995669

IUPAC(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H26Cl2FNO2/c1-17(11-12-18-7-4-3-5-8-18)29-15-19-13-22(27)25(24(14-19)30-2)31-16-20-21(26)9-6-10-23(20)28/h3-10,13-14,17,29H,11-12,15-16H2,1-2H3/t17-/m1/s1
InChIKeyOGQDTWUUHGRWIQ-QGZVFWFLSA-N
MW462.39 g/mol
LogP6.83
Rot. Bonds10

About (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine

(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51995669) has the molecular formula C25H26Cl2FNO2 and a molecular weight of 462.39 g/mol. Its IUPAC name is (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51995669
Molecular FormulaC25H26Cl2FNO2
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CN[C@H](C)CCc2ccccc2)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H26Cl2FNO2/c1-17(11-12-18-7-4-3-5-8-18)29-15-19-13-22(27)25(24(14-19)30-2)31-16-20-21(26)9-6-10-23(20)28/h3-10,13-14,17,29H,11-12,15-16H2,1-2H3/t17-/m1/s1
InChIKeyOGQDTWUUHGRWIQ-QGZVFWFLSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine with MolForge

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine
CID 51992178
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 51995669) is (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is COc1cc(CN[C@H](C)CCc2ccccc2)cc(Cl)c1OCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is OGQDTWUUHGRWIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26Cl2FNO2/c1-17(11-12-18-7-4-3-5-8-18)29-15-19-13-22(27)25(24(14-19)30-2)31-16-20-21(26)9-6-10-23(20)28/h3-10,13-14,17,29H,11-12,15-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 462.39 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51995669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).