N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid

C33H30F3N3O2 — CID 44535143

IUPACN-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3ccc(CNc4ccc5ncccc5c4)cc3)cc2)cc1
InChIInChI=1S/C31H29N3.C2HF3O2/c1-2-5-24(6-3-1)18-20-32-22-25-8-12-27(13-9-25)28-14-10-26(11-15-28)23-34-30-16-17-31-29(21-30)7-4-19-33-31;3-2(4,5)1(6)7/h1-17,19,21,32,34H,18,20,22-23H2;(H,6,7)
InChIKeyMBACOGILOZEYHK-UHFFFAOYSA-N
MW557.62 g/mol
LogP7.48
Rot. Bonds9

About N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid

N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535143) has the molecular formula C33H30F3N3O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID44535143
Molecular FormulaC33H30F3N3O2
Molecular Weight557.62 g/mol
Exact Mass557.23
IUPAC NameN-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3ccc(CNc4ccc5ncccc5c4)cc3)cc2)cc1
InChIInChI=1S/C31H29N3.C2HF3O2/c1-2-5-24(6-3-1)18-20-32-22-25-8-12-27(13-9-25)28-14-10-26(11-15-28)23-34-30-16-17-31-29(21-30)7-4-19-33-31;3-2(4,5)1(6)7/h1-17,19,21,32,34H,18,20,22-23H2;(H,6,7)
InChIKeyMBACOGILOZEYHK-UHFFFAOYSA-N
XLogP7.48
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid (CID 44535143) is N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3ccc(CNc4ccc5ncccc5c4)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MBACOGILOZEYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3.C2HF3O2/c1-2-5-24(6-3-1)18-20-32-22-25-8-12-27(13-9-25)28-14-10-26(11-15-28)23-34-30-16-17-31-29(21-30)7-4-19-33-31;3-2(4,5)1(6)7/h1-17,19,21,32,34H,18,20,22-23H2;(H,6,7).
What are the key properties of N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid?
N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 557.62 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]quinolin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).