N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine

C31H31F2N3 — CID 143000826

About N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine

N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine (PubChem CID 143000826) has the molecular formula C31H31F2N3 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine.

Molecular Properties

• Compound Name: N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine
• PubChem CID: 143000826
• Molecular Formula: C31H31F2N3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine
• SMILES: C=NC1=C(/N=C(\CCc2ccccc2)CNC(=C)Cc2ccc(F)c(F)c2)c2ccc(C)cc2CC1
• InChI: InChI=1S/C31H31F2N3/c1-21-9-14-27-25(17-21)12-16-30(34-3)31(27)36-26(13-10-23-7-5-4-6-8-23)20-35-22(2)18-24-11-15-28(32)29(33)19-24/h4-9,11,14-15,17,19,35H,2-3,10,12-13,16,18,20H2,1H3/b36-26+
• InChIKey: MJNBHYBPXJYQPN-LZBRRTOVSA-N
• XLogP: 7.01
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine?

The IUPAC name of N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine (CID 143000826) is N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine.

What is the SMILES notation for N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine?

The canonical SMILES for N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine is C=NC1=C(/N=C(\CCc2ccccc2)CNC(=C)Cc2ccc(F)c(F)c2)c2ccc(C)cc2CC1.

What is the InChIKey of N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine?

The InChIKey is MJNBHYBPXJYQPN-LZBRRTOVSA-N. The full InChI is InChI=1S/C31H31F2N3/c1-21-9-14-27-25(17-21)12-16-30(34-3)31(27)36-26(13-10-23-7-5-4-6-8-23)20-35-22(2)18-24-11-15-28(32)29(33)19-24/h4-9,11,14-15,17,19,35H,2-3,10,12-13,16,18,20H2,1H3/b36-26+.

What are the key properties of N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine?

N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine has a molecular weight of 483.61 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]-2-[[6-methyl-2-(methylideneamino)-3,4-dihydronaphthalen-1-yl]imino]-4-phenylbutan-1-amine is sourced from PubChem (CID 143000826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).