3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

C17H25NO3 — CID 22161837

IUPAC3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C17H25NO3/c1-18-10-16-12-7-8-14(19)17(20)13(12)9-15(21-16)11-5-3-2-4-6-11/h7-8,11,15-16,18-20H,2-6,9-10H2,1H3
InChIKeyCQTDHZQZXNNVLA-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.88
Rot. Bonds3

About 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 22161837) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID22161837
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C17H25NO3/c1-18-10-16-12-7-8-14(19)17(20)13(12)9-15(21-16)11-5-3-2-4-6-11/h7-8,11,15-16,18-20H,2-6,9-10H2,1H3
InChIKeyCQTDHZQZXNNVLA-UHFFFAOYSA-N
XLogP2.88
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 22161837) is 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is CNCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O.
What is the InChIKey of 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is CQTDHZQZXNNVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18-10-16-12-7-8-14(19)17(20)13(12)9-15(21-16)11-5-3-2-4-6-11/h7-8,11,15-16,18-20H,2-6,9-10H2,1H3.
What are the key properties of 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 291.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 22161837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).