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

C13H17NO2 — CID 792678

IUPACN-cyclohexyl-1,3-benzodioxol-5-amine
SMILESc1cc2c(cc1NC1CCCCC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-4-10(5-3-1)14-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,1-5,9H2
InChIKeyZOOXQEMVSQUQSS-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.16
Rot. Bonds2

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

N-cyclohexyl-1,3-benzodioxol-5-amine (PubChem CID 792678) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-cyclohexyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-1,3-benzodioxol-5-amine
PubChem CID792678
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-cyclohexyl-1,3-benzodioxol-5-amine
SMILESc1cc2c(cc1NC1CCCCC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-4-10(5-3-1)14-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,1-5,9H2
InChIKeyZOOXQEMVSQUQSS-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.16
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-cyclohexyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-cyclohexyl-1,3-benzodioxol-5-amine (CID 792678) is N-cyclohexyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-cyclohexyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-cyclohexyl-1,3-benzodioxol-5-amine is c1cc2c(cc1NC1CCCCC1)OCO2.
What is the InChIKey of N-cyclohexyl-1,3-benzodioxol-5-amine?
The InChIKey is ZOOXQEMVSQUQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-4-10(5-3-1)14-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,1-5,9H2.
What are the key properties of N-cyclohexyl-1,3-benzodioxol-5-amine?
N-cyclohexyl-1,3-benzodioxol-5-amine has a molecular weight of 219.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 792678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).