1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine

C16H23NO2 — CID 65081081

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H23NO2/c1-12-3-2-7-16(17,8-6-12)13-4-5-14-15(11-13)19-10-9-18-14/h4-5,11-12H,2-3,6-10,17H2,1H3
InChIKeyBOOUMSDSSPYQOI-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.21
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine (PubChem CID 65081081) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine
PubChem CID65081081
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H23NO2/c1-12-3-2-7-16(17,8-6-12)13-4-5-14-15(11-13)19-10-9-18-14/h4-5,11-12H,2-3,6-10,17H2,1H3
InChIKeyBOOUMSDSSPYQOI-UHFFFAOYSA-N
XLogP3.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine (CID 65081081) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine is CC1CCCC(N)(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine?
The InChIKey is BOOUMSDSSPYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-3-2-7-16(17,8-6-12)13-4-5-14-15(11-13)19-10-9-18-14/h4-5,11-12H,2-3,6-10,17H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine has a molecular weight of 261.37 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 65081081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).