1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine

C9H10ClNO2 — CID 58707338

IUPAC1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
SMILESCC(N)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C9H10ClNO2/c1-5(11)7-2-6(10)3-8-9(7)13-4-12-8/h2-3,5H,4,11H2,1H3
InChIKeyVZFHURLKGCLNMS-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.09
Rot. Bonds1

About 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine

1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine (PubChem CID 58707338) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
PubChem CID58707338
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
SMILESCC(N)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C9H10ClNO2/c1-5(11)7-2-6(10)3-8-9(7)13-4-12-8/h2-3,5H,4,11H2,1H3
InChIKeyVZFHURLKGCLNMS-UHFFFAOYSA-N
XLogP2.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
CID 55255862
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine
CID 117279375
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
1-(6-chloro-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117303319
2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
CID 117398360
2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine?
The IUPAC name of 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine (CID 58707338) is 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine.
What is the SMILES notation for 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine?
The canonical SMILES for 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine is CC(N)c1cc(Cl)cc2c1OCO2.
What is the InChIKey of 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine?
The InChIKey is VZFHURLKGCLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-5(11)7-2-6(10)3-8-9(7)13-4-12-8/h2-3,5H,4,11H2,1H3.
What are the key properties of 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine?
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine has a molecular weight of 199.64 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine is sourced from PubChem (CID 58707338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).