4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid

C31H31F3N2O3 — CID 44534736

IUPAC4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NCc2cccc(-c3cccc(CNCCc4ccccc4)c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N2O.C2HF3O2/c1-32-29-15-13-28(14-16-29)31-22-25-10-6-12-27(20-25)26-11-5-9-24(19-26)21-30-18-17-23-7-3-2-4-8-23;3-2(4,5)1(6)7/h2-16,19-20,30-31H,17-18,21-22H2,1H3;(H,6,7)
InChIKeyZNEJUGHKMIZYKB-UHFFFAOYSA-N
MW536.59 g/mol
LogP6.94
Rot. Bonds10

About 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid

4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 44534736) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
PubChem CID44534736
Molecular FormulaC31H31F3N2O3
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NCc2cccc(-c3cccc(CNCCc4ccccc4)c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N2O.C2HF3O2/c1-32-29-15-13-28(14-16-29)31-22-25-10-6-12-27(20-25)26-11-5-9-24(19-26)21-30-18-17-23-7-3-2-4-8-23;3-2(4,5)1(6)7/h2-16,19-20,30-31H,17-18,21-22H2,1H3;(H,6,7)
InChIKeyZNEJUGHKMIZYKB-UHFFFAOYSA-N
XLogP6.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid (CID 44534736) is 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid is COc1ccc(NCc2cccc(-c3cccc(CNCCc4ccccc4)c3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
The InChIKey is ZNEJUGHKMIZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O.C2HF3O2/c1-32-29-15-13-28(14-16-29)31-22-25-10-6-12-27(20-25)26-11-5-9-24(19-26)21-30-18-17-23-7-3-2-4-8-23;3-2(4,5)1(6)7/h2-16,19-20,30-31H,17-18,21-22H2,1H3;(H,6,7).
What are the key properties of 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 536.59 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).