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

C13H16ClNO2 — CID 43685858

IUPAC6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NC1CCCCC1)OCO2
InChIInChI=1S/C13H16ClNO2/c14-10-6-12-13(17-8-16-12)7-11(10)15-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8H2
InChIKeyODGSAKTXXXUKIB-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.81
Rot. Bonds2

About 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine

6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine (PubChem CID 43685858) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine
PubChem CID43685858
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NC1CCCCC1)OCO2
InChIInChI=1S/C13H16ClNO2/c14-10-6-12-13(17-8-16-12)7-11(10)15-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8H2
InChIKeyODGSAKTXXXUKIB-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.81
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 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine (CID 43685858) is 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NC1CCCCC1)OCO2.
What is the InChIKey of 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine?
The InChIKey is ODGSAKTXXXUKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-6-12-13(17-8-16-12)7-11(10)15-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8H2.
What are the key properties of 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine?
6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine has a molecular weight of 253.73 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).