2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine

C13H18ClNO2 — CID 117392753

IUPAC2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCCc1c(C(C)(C)N)cc2c(c1Cl)OCCO2
InChIInChI=1S/C13H18ClNO2/c1-4-8-9(13(2,3)15)7-10-12(11(8)14)17-6-5-16-10/h7H,4-6,15H2,1-3H3
InChIKeyVLVLJIDZMSDUQZ-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.87
Rot. Bonds2

About 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine

2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine (PubChem CID 117392753) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine.

Molecular Properties

Compound Name2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
PubChem CID117392753
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCCc1c(C(C)(C)N)cc2c(c1Cl)OCCO2
InChIInChI=1S/C13H18ClNO2/c1-4-8-9(13(2,3)15)7-10-12(11(8)14)17-6-5-16-10/h7H,4-6,15H2,1-3H3
InChIKeyVLVLJIDZMSDUQZ-UHFFFAOYSA-N
XLogP2.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117392742
2-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117458635
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
5-tert-butyl-7-ethyl-2,3-dihydro-1,4-benzodioxine
CID 71106542
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
3-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117423040
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-amine
CID 117327782

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The IUPAC name of 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine (CID 117392753) is 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine.
What is the SMILES notation for 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The canonical SMILES for 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine is CCc1c(C(C)(C)N)cc2c(c1Cl)OCCO2.
What is the InChIKey of 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The InChIKey is VLVLJIDZMSDUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-8-9(13(2,3)15)7-10-12(11(8)14)17-6-5-16-10/h7H,4-6,15H2,1-3H3.
What are the key properties of 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine has a molecular weight of 255.74 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine is sourced from PubChem (CID 117392753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).