4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde

C46H61FN2O6 — CID 167635401

About 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde (PubChem CID 167635401) has the molecular formula C46H61FN2O6 and a molecular weight of 757.00 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde
• PubChem CID: 167635401
• Molecular Formula: C46H61FN2O6
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.45
• IUPAC Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde
• SMILES: CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=Cc1ccc(F)cc1
• InChI: InChI=1S/C23H31NO3.C16H25NO2.C7H5FO/c1-24(2)17-22(23(25)15-5-4-6-16-23)18-7-9-20(10-8-18)27-21-13-11-19(26-3)12-14-21;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7-3-1-6(5-9)2-4-7/h7-14,22,25H,4-6,15-17H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H
• InChIKey: OKDRVHPSSADLBI-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 102.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.00
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?

The IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde (CID 167635401) is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde.

What is the SMILES notation for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?

The canonical SMILES for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde is CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=Cc1ccc(F)cc1.

What is the InChIKey of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?

The InChIKey is OKDRVHPSSADLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C16H25NO2.C7H5FO/c1-24(2)17-22(23(25)15-5-4-6-16-23)18-7-9-20(10-8-18)27-21-13-11-19(26-3)12-14-21;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7-3-1-6(5-9)2-4-7/h7-14,22,25H,4-6,15-17H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H.

What are the key properties of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde has a molecular weight of 757.00 g/mol, XLogP of 9.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde is sourced from PubChem (CID 167635401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).