N-cycloheptyl-1,3-benzodioxol-5-amine

C14H19NO2 — CID 2847946

IUPACN-cycloheptyl-1,3-benzodioxol-5-amine
SMILESc1cc2c(cc1NC1CCCCCC1)OCO2
InChIInChI=1S/C14H19NO2/c1-2-4-6-11(5-3-1)15-12-7-8-13-14(9-12)17-10-16-13/h7-9,11,15H,1-6,10H2
InChIKeyJTWBZEVIQUKEPD-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.55
Rot. Bonds2

About N-cycloheptyl-1,3-benzodioxol-5-amine

N-cycloheptyl-1,3-benzodioxol-5-amine (PubChem CID 2847946) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-cycloheptyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-cycloheptyl-1,3-benzodioxol-5-amine
PubChem CID2847946
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-cycloheptyl-1,3-benzodioxol-5-amine
SMILESc1cc2c(cc1NC1CCCCCC1)OCO2
InChIInChI=1S/C14H19NO2/c1-2-4-6-11(5-3-1)15-12-7-8-13-14(9-12)17-10-16-13/h7-9,11,15H,1-6,10H2
InChIKeyJTWBZEVIQUKEPD-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-cycloheptyl-1,3-benzodioxol-5-amine (CID 2847946) is N-cycloheptyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-cycloheptyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-cycloheptyl-1,3-benzodioxol-5-amine is c1cc2c(cc1NC1CCCCCC1)OCO2.
What is the InChIKey of N-cycloheptyl-1,3-benzodioxol-5-amine?
The InChIKey is JTWBZEVIQUKEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-4-6-11(5-3-1)15-12-7-8-13-14(9-12)17-10-16-13/h7-9,11,15H,1-6,10H2.
What are the key properties of N-cycloheptyl-1,3-benzodioxol-5-amine?
N-cycloheptyl-1,3-benzodioxol-5-amine has a molecular weight of 233.31 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 2847946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).