(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid

C18H21F3N2O3 — CID 22986855

IUPAC(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid
SMILESNCCc1ccc(NC[C@@H](O)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O.C2HF3O2/c17-11-10-13-6-8-15(9-7-13)18-12-16(19)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,16,18-19H,10-12,17H2;(H,6,7)/t16-;/m1./s1
InChIKeyYQGNJCIMLLHUBE-PKLMIRHRSA-N
MW370.37 g/mol
LogP2.97
Rot. Bonds6

About (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid

(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid (PubChem CID 22986855) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid
PubChem CID22986855
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid
SMILESNCCc1ccc(NC[C@@H](O)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O.C2HF3O2/c17-11-10-13-6-8-15(9-7-13)18-12-16(19)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,16,18-19H,10-12,17H2;(H,6,7)/t16-;/m1./s1
InChIKeyYQGNJCIMLLHUBE-PKLMIRHRSA-N
XLogP2.97
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-aminophenyl)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 61036910
(2S)-2-amino-N-[4-(2-aminoethyl)phenyl]-2-phenylacetamide
CID 67245807
4-(2-aminoethyl)-N-[(2R)-2-azido-2-phenylethyl]aniline
CID 141110356
2-N,5-N-bis[4-(2-aminoethyl)phenyl]thiophene-2,5-dicarboxamide;2,2,2-trifluoroacetic acid
CID 175843411
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
3-amino-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43500072
2-(4-aminoanilino)-1-(4-phenylphenyl)ethanol
CID 155758987
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888
2-(3-chloro-4-fluoroanilino)-1-phenylethanol
CID 82045081
2-anilino-1-(4-chlorophenyl)ethanol
CID 13416404
N-[4-(2-aminoethyl)phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103308990

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid (CID 22986855) is (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid is NCCc1ccc(NC[C@@H](O)c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid?
The InChIKey is YQGNJCIMLLHUBE-PKLMIRHRSA-N. The full InChI is InChI=1S/C16H20N2O.C2HF3O2/c17-11-10-13-6-8-15(9-7-13)18-12-16(19)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,16,18-19H,10-12,17H2;(H,6,7)/t16-;/m1./s1.
What are the key properties of (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid?
(1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid has a molecular weight of 370.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(2-aminoethyl)anilino]-1-phenylethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22986855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).