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

C13H17Cl2NO2 — CID 71757381

IUPAC6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride
SMILESCl.Clc1cc2c(cc1NC1CCCCC1)OCO2
InChIInChI=1S/C13H16ClNO2.ClH/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;1H
InChIKeySQDPMYFTFYMFGJ-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.24
Rot. Bonds2

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

6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride (PubChem CID 71757381) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride
PubChem CID71757381
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride
SMILESCl.Clc1cc2c(cc1NC1CCCCC1)OCO2
InChIInChI=1S/C13H16ClNO2.ClH/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;1H
InChIKeySQDPMYFTFYMFGJ-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.24
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;hydrochloride?
The IUPAC name of 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride (CID 71757381) is 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride.
What is the SMILES notation for 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride?
The canonical SMILES for 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride is Cl.Clc1cc2c(cc1NC1CCCCC1)OCO2.
What is the InChIKey of 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride?
The InChIKey is SQDPMYFTFYMFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/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;1H.
What are the key properties of 6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride?
6-chloro-N-cyclohexyl-1,3-benzodioxol-5-amine;hydrochloride has a molecular weight of 290.19 g/mol, XLogP of 4.24, 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;hydrochloride is sourced from PubChem (CID 71757381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).