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

C26H29ClFNO2 — CID 51992816

IUPAC(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C26H29ClFNO2/c1-3-30-26-16-21(17-29-19(2)12-13-20-8-5-4-6-9-20)14-15-25(26)31-18-22-23(27)10-7-11-24(22)28/h4-11,14-16,19,29H,3,12-13,17-18H2,1-2H3/t19-/m1/s1
InChIKeyIAYRDTWNATYGDJ-LJQANCHMSA-N
MW441.97 g/mol
LogP6.57
Rot. Bonds11

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

(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51992816) has the molecular formula C26H29ClFNO2 and a molecular weight of 441.97 g/mol. Its IUPAC name is (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51992816
Molecular FormulaC26H29ClFNO2
Molecular Weight441.97 g/mol
Exact Mass441.19
IUPAC Name(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CN[C@H](C)CCc2ccccc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C26H29ClFNO2/c1-3-30-26-16-21(17-29-19(2)12-13-20-8-5-4-6-9-20)14-15-25(26)31-18-22-23(27)10-7-11-24(22)28/h4-11,14-16,19,29H,3,12-13,17-18H2,1-2H3/t19-/m1/s1
InChIKeyIAYRDTWNATYGDJ-LJQANCHMSA-N
XLogP6.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
(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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 51992816) is (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is CCOc1cc(CN[C@H](C)CCc2ccccc2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is IAYRDTWNATYGDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29ClFNO2/c1-3-30-26-16-21(17-29-19(2)12-13-20-8-5-4-6-9-20)14-15-25(26)31-18-22-23(27)10-7-11-24(22)28/h4-11,14-16,19,29H,3,12-13,17-18H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 441.97 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51992816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).