N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C28H32F3N3O2 — CID 44534700

IUPACN-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3.C2HF3O2/c27-18-22-9-6-11-23(17-22)26-12-5-4-10-24(26)19-28-25-13-15-29(16-14-25)20-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-12,17,25,28H,13-16,18-20,27H2;(H,6,7)
InChIKeyXPQHKPUDJHPGJU-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.20
Rot. Bonds7

About N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534700) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44534700
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC NameN-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3.C2HF3O2/c27-18-22-9-6-11-23(17-22)26-12-5-4-10-24(26)19-28-25-13-15-29(16-14-25)20-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-12,17,25,28H,13-16,18-20,27H2;(H,6,7)
InChIKeyXPQHKPUDJHPGJU-UHFFFAOYSA-N
XLogP5.20
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534700) is N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid is NCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XPQHKPUDJHPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3.C2HF3O2/c27-18-22-9-6-11-23(17-22)26-12-5-4-10-24(26)19-28-25-13-15-29(16-14-25)20-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-12,17,25,28H,13-16,18-20,27H2;(H,6,7).
What are the key properties of N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 499.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).