2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride

C26H38ClNO3 — CID 70445557

About 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride

2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride (PubChem CID 70445557) has the molecular formula C26H38ClNO3 and a molecular weight of 448.05 g/mol. Its IUPAC name is 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride
• PubChem CID: 70445557
• Molecular Formula: C26H38ClNO3
• Molecular Weight: 448.05 g/mol
• Exact Mass: 447.25
• IUPAC Name: 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride
• SMILES: COc1ccc(CCCNCCC2(O)CCc3ccccc3C2C(C)C)cc1OC.Cl
• InChI: InChI=1S/C26H37NO3.ClH/c1-19(2)25-22-10-6-5-9-21(22)13-14-26(25,28)15-17-27-16-7-8-20-11-12-23(29-3)24(18-20)30-4;/h5-6,9-12,18-19,25,27-28H,7-8,13-17H2,1-4H3;1H
• InChIKey: GYNAESNRBPEWAU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.05
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?

The IUPAC name of 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride (CID 70445557) is 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride.

What is the SMILES notation for 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?

The canonical SMILES for 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride is COc1ccc(CCCNCCC2(O)CCc3ccccc3C2C(C)C)cc1OC.Cl.

What is the InChIKey of 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?

The InChIKey is GYNAESNRBPEWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3.ClH/c1-19(2)25-22-10-6-5-9-21(22)13-14-26(25,28)15-17-27-16-7-8-20-11-12-23(29-3)24(18-20)30-4;/h5-6,9-12,18-19,25,27-28H,7-8,13-17H2,1-4H3;1H.

What are the key properties of 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride?

2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride has a molecular weight of 448.05 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 70445557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).