6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol

C16H23NO3 — CID 102795052

IUPAC6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESCC1CCCC(NCc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C16H23NO3/c1-11-3-2-4-13(6-5-11)17-9-12-7-15-16(8-14(12)18)20-10-19-15/h7-8,11,13,17-18H,2-6,9-10H2,1H3
InChIKeyOXKACRXRNBYBCT-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.18
Rot. Bonds3

About 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol

6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 102795052) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID102795052
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESCC1CCCC(NCc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C16H23NO3/c1-11-3-2-4-13(6-5-11)17-9-12-7-15-16(8-14(12)18)20-10-19-15/h7-8,11,13,17-18H,2-6,9-10H2,1H3
InChIKeyOXKACRXRNBYBCT-UHFFFAOYSA-N
XLogP3.18
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol (CID 102795052) is 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol is CC1CCCC(NCc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is OXKACRXRNBYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-3-2-4-13(6-5-11)17-9-12-7-15-16(8-14(12)18)20-10-19-15/h7-8,11,13,17-18H,2-6,9-10H2,1H3.
What are the key properties of 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol?
6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 277.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 102795052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).