2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine

C10H12ClNO2 — CID 84679932

IUPAC2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
SMILESCc1cc2c(c(Cl)c1CCN)OCO2
InChIInChI=1S/C10H12ClNO2/c1-6-4-8-10(14-5-13-8)9(11)7(6)2-3-12/h4H,2-3,5,12H2,1H3
InChIKeyARFSSRQRSJKZED-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine

2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine (PubChem CID 84679932) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
PubChem CID84679932
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
SMILESCc1cc2c(c(Cl)c1CCN)OCO2
InChIInChI=1S/C10H12ClNO2/c1-6-4-8-10(14-5-13-8)9(11)7(6)2-3-12/h4H,2-3,5,12H2,1H3
InChIKeyARFSSRQRSJKZED-UHFFFAOYSA-N
XLogP1.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84790513
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117432711
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679955
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708
(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478459
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117387232
1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117456902
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117358658

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine?
The IUPAC name of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine (CID 84679932) is 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine is Cc1cc2c(c(Cl)c1CCN)OCO2.
What is the InChIKey of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine?
The InChIKey is ARFSSRQRSJKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-6-4-8-10(14-5-13-8)9(11)7(6)2-3-12/h4H,2-3,5,12H2,1H3.
What are the key properties of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine?
2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine has a molecular weight of 213.66 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine is sourced from PubChem (CID 84679932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).