N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C19H20BrCl2N5O2S — CID 66534882

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 66534882) has the molecular formula C19H20BrCl2N5O2S and a molecular weight of 533.28 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
• PubChem CID: 66534882
• Molecular Formula: C19H20BrCl2N5O2S
• Molecular Weight: 533.28 g/mol
• Exact Mass: 530.99
• IUPAC Name: N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
• SMILES: COc1cc(CNCCSc2nnnn2C)c(Br)cc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H20BrCl2N5O2S/c1-27-19(24-25-26-27)30-7-6-23-10-12-8-17(28-2)18(9-14(12)20)29-11-13-15(21)4-3-5-16(13)22/h3-5,8-9,23H,6-7,10-11H2,1-2H3
• InChIKey: CVOYYMFAHRELBK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.28
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?

The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 66534882) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?

The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2C)c(Br)cc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?

The InChIKey is CVOYYMFAHRELBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrCl2N5O2S/c1-27-19(24-25-26-27)30-7-6-23-10-12-8-17(28-2)18(9-14(12)20)29-11-13-15(21)4-3-5-16(13)22/h3-5,8-9,23H,6-7,10-11H2,1-2H3.

What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 533.28 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 66534882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).