(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid

C19H22F3NO4 — CID 175721011

IUPAC(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN[C@H](C)c2ccccc2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21NO2.C2HF3O2/c1-13(15-7-5-4-6-8-15)18-12-14-9-10-16(19-2)17(11-14)20-3;3-2(4,5)1(6)7/h4-11,13,18H,12H2,1-3H3;(H,6,7)/t13-;/m1./s1
InChIKeyGEMYPVUIWDJQPV-BTQNPOSSSA-N
MW385.38 g/mol
LogP4.19
Rot. Bonds6

About (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid

(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 175721011) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
PubChem CID175721011
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN[C@H](C)c2ccccc2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21NO2.C2HF3O2/c1-13(15-7-5-4-6-8-15)18-12-14-9-10-16(19-2)17(11-14)20-3;3-2(4,5)1(6)7/h4-11,13,18H,12H2,1-3H3;(H,6,7)/t13-;/m1./s1
InChIKeyGEMYPVUIWDJQPV-BTQNPOSSSA-N
XLogP4.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 7384832
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2,6-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 7154257
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962124
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
(1R)-N-[[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine
CID 10452724
4-[(3,4-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511858
2-(benzhydrylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46631034
(1R)-N-[[4-methoxy-3-(4-methylphenyl)phenyl]methyl]-1-phenylethanamine
CID 58833177

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid (CID 175721011) is (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN[C@H](C)c2ccccc2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GEMYPVUIWDJQPV-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H21NO2.C2HF3O2/c1-13(15-7-5-4-6-8-15)18-12-14-9-10-16(19-2)17(11-14)20-3;3-2(4,5)1(6)7/h4-11,13,18H,12H2,1-3H3;(H,6,7)/t13-;/m1./s1.
What are the key properties of (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid?
(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 385.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175721011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).