cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol

C30H48N2O3 — CID 66662522

About cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol

cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol (PubChem CID 66662522) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
• PubChem CID: 66662522
• Molecular Formula: C30H48N2O3
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.37
• IUPAC Name: cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
• SMILES: CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
• InChI: InChI=1S/C16H25NO2.C14H23NO/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;6-9,11,14,16H,5,10H2,1-4H3/t14-,16+;11-,14+/m10/s1
• InChIKey: AQCMZOCYVHPQPP-MLPPKKDWSA-N
• XLogP: 5.72
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?

The IUPAC name of cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol (CID 66662522) is cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol.

What is the SMILES notation for cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?

The canonical SMILES for cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol is CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1.

What is the InChIKey of cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?

The InChIKey is AQCMZOCYVHPQPP-MLPPKKDWSA-N. The full InChI is InChI=1S/C16H25NO2.C14H23NO/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;6-9,11,14,16H,5,10H2,1-4H3/t14-,16+;11-,14+/m10/s1.

What are the key properties of cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?

cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol has a molecular weight of 484.73 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol is sourced from PubChem (CID 66662522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).