6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol

C16H25NO3 — CID 11300448

IUPAC6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
SMILESCOc1cccc(C2(O)CC(O)CCC2CN(C)C)c1
InChIInChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
InChIKeyLQJLLAOISDVBJM-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.61
Rot. Bonds4

About 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol

6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol (PubChem CID 11300448) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
PubChem CID11300448
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
SMILESCOc1cccc(C2(O)CC(O)CCC2CN(C)C)c1
InChIInChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
InChIKeyLQJLLAOISDVBJM-UHFFFAOYSA-N
XLogP1.61
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol?
The IUPAC name of 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol (CID 11300448) is 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol.
What is the SMILES notation for 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol?
The canonical SMILES for 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol is COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1.
What is the InChIKey of 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol?
The InChIKey is LQJLLAOISDVBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3.
What are the key properties of 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol?
6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol has a molecular weight of 279.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol is sourced from PubChem (CID 11300448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).