N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline

C36H48N2O2 — CID 66625873

About N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline

N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline (PubChem CID 66625873) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline.

Molecular Properties

• Compound Name: N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline
• PubChem CID: 66625873
• Molecular Formula: C36H48N2O2
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.37
• IUPAC Name: N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline
• SMILES: COc1ccc2c(c1)CC(C)(C)C(c1ccccc1NC(C)Cc1ccc(OCCN3CCCCCC3)cc1)C2
• InChI: InChI=1S/C36H48N2O2/c1-27(23-28-13-16-31(17-14-28)40-22-21-38-19-9-5-6-10-20-38)37-35-12-8-7-11-33(35)34-25-29-15-18-32(39-4)24-30(29)26-36(34,2)3/h7-8,11-18,24,27,34,37H,5-6,9-10,19-23,25-26H2,1-4H3
• InChIKey: ZUFXUQMJKWYHER-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

The IUPAC name of N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline (CID 66625873) is N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline.

What is the SMILES notation for N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

The canonical SMILES for N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline is COc1ccc2c(c1)CC(C)(C)C(c1ccccc1NC(C)Cc1ccc(OCCN3CCCCCC3)cc1)C2.

What is the InChIKey of N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

The InChIKey is ZUFXUQMJKWYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-27(23-28-13-16-31(17-14-28)40-22-21-38-19-9-5-6-10-20-38)37-35-12-8-7-11-33(35)34-25-29-15-18-32(39-4)24-30(29)26-36(34,2)3/h7-8,11-18,24,27,34,37H,5-6,9-10,19-23,25-26H2,1-4H3.

What are the key properties of N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline?

N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline has a molecular weight of 540.79 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline is sourced from PubChem (CID 66625873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).