acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol

C33H42N2O4 — CID 142915185

About acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol

acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 142915185) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 142915185
• Molecular Formula: C33H42N2O4
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.31
• IUPAC Name: acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: C#C.OCCN(Cc1ccc(OCCN2CCCC2)cc1)c1cccc(O)c1.Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H28N2O3.C10H12O.C2H2/c24-14-12-23(19-4-3-5-20(25)16-19)17-18-6-8-21(9-7-18)26-15-13-22-10-1-2-11-22;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2/h3-9,16,24-25H,1-2,10-15,17H2;5-7,11H,1-4H2;1-2H
• InChIKey: ZLAKAAMOUPJADX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol (CID 142915185) is acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol is C#C.OCCN(Cc1ccc(OCCN2CCCC2)cc1)c1cccc(O)c1.Oc1ccc2c(c1)CCCC2.

What is the InChIKey of acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is ZLAKAAMOUPJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.C10H12O.C2H2/c24-14-12-23(19-4-3-5-20(25)16-19)17-18-6-8-21(9-7-18)26-15-13-22-10-1-2-11-22;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2/h3-9,16,24-25H,1-2,10-15,17H2;5-7,11H,1-4H2;1-2H.

What are the key properties of acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol?

acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 530.71 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 142915185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).