[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol

C16H23NO4 — CID 115909570

IUPAC[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol
SMILESCOc1cc(CNC2(CO)CCCCC2)cc2c1OCO2
InChIInChI=1S/C16H23NO4/c1-19-13-7-12(8-14-15(13)21-11-20-14)9-17-16(10-18)5-3-2-4-6-16/h7-8,17-18H,2-6,9-11H2,1H3
InChIKeyPZBZUTUASLDGPQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.21
Rot. Bonds5

About [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol

[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol (PubChem CID 115909570) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol
PubChem CID115909570
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol
SMILESCOc1cc(CNC2(CO)CCCCC2)cc2c1OCO2
InChIInChI=1S/C16H23NO4/c1-19-13-7-12(8-14-15(13)21-11-20-14)9-17-16(10-18)5-3-2-4-6-16/h7-8,17-18H,2-6,9-11H2,1H3
InChIKeyPZBZUTUASLDGPQ-UHFFFAOYSA-N
XLogP2.21
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol?
The IUPAC name of [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol (CID 115909570) is [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol.
What is the SMILES notation for [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol?
The canonical SMILES for [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol is COc1cc(CNC2(CO)CCCCC2)cc2c1OCO2.
What is the InChIKey of [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol?
The InChIKey is PZBZUTUASLDGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-19-13-7-12(8-14-15(13)21-11-20-14)9-17-16(10-18)5-3-2-4-6-16/h7-8,17-18H,2-6,9-11H2,1H3.
What are the key properties of [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol?
[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol has a molecular weight of 293.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol is sourced from PubChem (CID 115909570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).