(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

C24H24Cl2FNO — CID 51996267

IUPAC(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESC[C@@H](CCc1ccccc1)NCc1cc(Cl)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H24Cl2FNO/c1-17(10-11-18-6-3-2-4-7-18)28-15-19-14-20(25)12-13-24(19)29-16-21-22(26)8-5-9-23(21)27/h2-9,12-14,17,28H,10-11,15-16H2,1H3/t17-/m0/s1
InChIKeyKIDITLRXLSLWHO-KRWDZBQOSA-N
MW432.37 g/mol
LogP6.82
Rot. Bonds9

About (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51996267) has the molecular formula C24H24Cl2FNO and a molecular weight of 432.37 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51996267
Molecular FormulaC24H24Cl2FNO
Molecular Weight432.37 g/mol
Exact Mass431.12
IUPAC Name(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESC[C@@H](CCc1ccccc1)NCc1cc(Cl)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H24Cl2FNO/c1-17(10-11-18-6-3-2-4-7-18)28-15-19-14-20(25)12-13-24(19)29-16-21-22(26)8-5-9-23(21)27/h2-9,12-14,17,28H,10-11,15-16H2,1H3/t17-/m0/s1
InChIKeyKIDITLRXLSLWHO-KRWDZBQOSA-N
XLogP6.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine with MolForge

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Related Compounds

(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine
CID 51992178
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717120
2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 115951015
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528187

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (CID 51996267) is (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is C[C@@H](CCc1ccccc1)NCc1cc(Cl)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is KIDITLRXLSLWHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24Cl2FNO/c1-17(10-11-18-6-3-2-4-7-18)28-15-19-14-20(25)12-13-24(19)29-16-21-22(26)8-5-9-23(21)27/h2-9,12-14,17,28H,10-11,15-16H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 432.37 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51996267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).