(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine

C28H27ClFNO — CID 51992178

IUPAC(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine
SMILESC[C@@H](CCc1ccccc1)NCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12
InChIInChI=1S/C28H27ClFNO/c1-20(14-15-21-8-3-2-4-9-21)31-18-24-23-11-6-5-10-22(23)16-17-28(24)32-19-25-26(29)12-7-13-27(25)30/h2-13,16-17,20,31H,14-15,18-19H2,1H3/t20-/m0/s1
InChIKeyIOOQGDLLKWWLPC-FQEVSTJZSA-N
MW447.98 g/mol
LogP7.32
Rot. Bonds9

About (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine

(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine (PubChem CID 51992178) has the molecular formula C28H27ClFNO and a molecular weight of 447.98 g/mol. Its IUPAC name is (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine
PubChem CID51992178
Molecular FormulaC28H27ClFNO
Molecular Weight447.98 g/mol
Exact Mass447.18
IUPAC Name(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine
SMILESC[C@@H](CCc1ccccc1)NCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12
InChIInChI=1S/C28H27ClFNO/c1-20(14-15-21-8-3-2-4-9-21)31-18-24-23-11-6-5-10-22(23)16-17-28(24)32-19-25-26(29)12-7-13-27(25)30/h2-13,16-17,20,31H,14-15,18-19H2,1H3/t20-/m0/s1
InChIKeyIOOQGDLLKWWLPC-FQEVSTJZSA-N
XLogP7.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.98
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 51992135
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528248
(1S)-N-[[2-[(2,6-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylethanamine
CID 51991944
(2S)-1-[[2-[(2,6-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]propan-2-ol
CID 51997008
N-[(2-phenylmethoxynaphthalen-1-yl)methyl]propan-2-amine;hydrochloride
CID 17155735
N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992125
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
(2R)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 51992052

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine (CID 51992178) is (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine is C[C@@H](CCc1ccccc1)NCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12.
What is the InChIKey of (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine?
The InChIKey is IOOQGDLLKWWLPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27ClFNO/c1-20(14-15-21-8-3-2-4-9-21)31-18-24-23-11-6-5-10-22(23)16-17-28(24)32-19-25-26(29)12-7-13-27(25)30/h2-13,16-17,20,31H,14-15,18-19H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine has a molecular weight of 447.98 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51992178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).