4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane

C34H56N2O4 — CID 158593799

About 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane (PubChem CID 158593799) has the molecular formula C34H56N2O4 and a molecular weight of 556.83 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
• PubChem CID: 158593799
• Molecular Formula: C34H56N2O4
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.42
• IUPAC Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
• SMILES: C.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
• InChI: InChI=1S/C17H27NO2.C16H25NO2.CH4/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;/h7-10,16,19H,4-6,11-13H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1H4
• InChIKey: HUTQPKSXPKTWSP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 76.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane (CID 158593799) is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane.

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

The canonical SMILES for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane is C.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.

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

The InChIKey is HUTQPKSXPKTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C16H25NO2.CH4/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;/h7-10,16,19H,4-6,11-13H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1H4.

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

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane has a molecular weight of 556.83 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxyphenyl)ethyl]cyclohexan-1-ol;methane is sourced from PubChem (CID 158593799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).