1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C31H39FN2O4 — CID 87325674

About 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 87325674) has the molecular formula C31H39FN2O4 and a molecular weight of 522.66 g/mol. Its IUPAC name is 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 87325674
• Molecular Formula: C31H39FN2O4
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCNCC(C)C)c(F)c2)c(N)c1OC
• InChI: InChI=1S/C31H39FN2O4/c1-19(2)18-34-13-14-38-27-12-9-20(16-25(27)32)15-24-23(17-28(36-3)31(37-4)30(24)33)29-22-8-6-5-7-21(22)10-11-26(29)35/h9-12,16-17,19,34-35H,5-8,13-15,18,33H2,1-4H3
• InChIKey: NCJPDBLBIJWGNG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 85.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 87325674) is 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCNCC(C)C)c(F)c2)c(N)c1OC.

What is the InChIKey of 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is NCJPDBLBIJWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O4/c1-19(2)18-34-13-14-38-27-12-9-20(16-25(27)32)15-24-23(17-28(36-3)31(37-4)30(24)33)29-22-8-6-5-7-21(22)10-11-26(29)35/h9-12,16-17,19,34-35H,5-8,13-15,18,33H2,1-4H3.

What are the key properties of 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 522.66 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-2-[[3-fluoro-4-[2-(2-methylpropylamino)ethoxy]phenyl]methyl]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 87325674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).