(7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride

C8H9Cl2NO2 — CID 53412197

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
SMILESCl.NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C8H8ClNO2.ClH/c9-6-1-5(3-10)2-7-8(6)12-4-11-7;/h1-2H,3-4,10H2;1H
InChIKeyIKKYRYBQFYJZCS-UHFFFAOYSA-N
MW222.07 g/mol
LogP1.95
Rot. Bonds1

About (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride

(7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride (PubChem CID 53412197) has the molecular formula C8H9Cl2NO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
PubChem CID53412197
Molecular FormulaC8H9Cl2NO2
Molecular Weight222.07 g/mol
Exact Mass221.00
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
SMILESCl.NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C8H8ClNO2.ClH/c9-6-1-5(3-10)2-7-8(6)12-4-11-7;/h1-2H,3-4,10H2;1H
InChIKeyIKKYRYBQFYJZCS-UHFFFAOYSA-N
XLogP1.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride (CID 53412197) is (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride is Cl.NCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
The InChIKey is IKKYRYBQFYJZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.ClH/c9-6-1-5(3-10)2-7-8(6)12-4-11-7;/h1-2H,3-4,10H2;1H.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
(7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride has a molecular weight of 222.07 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 53412197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).