N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid

C24H25F3N2O2 — CID 118713785

IUPACN-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN(CC2CNC2)c2ccc3ccccc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N2.C2HF3O2/c1-17-5-4-6-18(11-17)15-24(16-19-13-23-14-19)22-10-9-20-7-2-3-8-21(20)12-22;3-2(4,5)1(6)7/h2-12,19,23H,13-16H2,1H3;(H,6,7)
InChIKeyHUXXUIUTUNPJTB-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.01
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid

N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 118713785) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid
PubChem CID118713785
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC NameN-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN(CC2CNC2)c2ccc3ccccc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N2.C2HF3O2/c1-17-5-4-6-18(11-17)15-24(16-19-13-23-14-19)22-10-9-20-7-2-3-8-21(20)12-22;3-2(4,5)1(6)7/h2-12,19,23H,13-16H2,1H3;(H,6,7)
InChIKeyHUXXUIUTUNPJTB-UHFFFAOYSA-N
XLogP5.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid (CID 118713785) is N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid is Cc1cccc(CN(CC2CNC2)c2ccc3ccccc3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HUXXUIUTUNPJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2.C2HF3O2/c1-17-5-4-6-18(11-17)15-24(16-19-13-23-14-19)22-10-9-20-7-2-3-8-21(20)12-22;3-2(4,5)1(6)7/h2-12,19,23H,13-16H2,1H3;(H,6,7).
What are the key properties of N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid?
N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).