N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

C21H28BrCl2NO3 — CID 17208829

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (PubChem CID 17208829) has the molecular formula C21H28BrCl2NO3 and a molecular weight of 493.27 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
• PubChem CID: 17208829
• Molecular Formula: C21H28BrCl2NO3
• Molecular Weight: 493.27 g/mol
• Exact Mass: 491.06
• IUPAC Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
• SMILES: COc1cc(CNCCCOC(C)C)cc(Br)c1OCc1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C21H27BrClNO3.ClH/c1-15(2)26-10-4-9-24-13-17-11-19(22)21(20(12-17)25-3)27-14-16-5-7-18(23)8-6-16;/h5-8,11-12,15,24H,4,9-10,13-14H2,1-3H3;1H
• InChIKey: WBSOFRMYLZRONK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.27
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?

The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (CID 17208829) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.

What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?

The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is COc1cc(CNCCCOC(C)C)cc(Br)c1OCc1ccc(Cl)cc1.Cl.

What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?

The InChIKey is WBSOFRMYLZRONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrClNO3.ClH/c1-15(2)26-10-4-9-24-13-17-11-19(22)21(20(12-17)25-3)27-14-16-5-7-18(23)8-6-16;/h5-8,11-12,15,24H,4,9-10,13-14H2,1-3H3;1H.

What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride has a molecular weight of 493.27 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17208829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).