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

C13H18ClNO2 — CID 117392742

IUPAC1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
SMILESCc1c(CC(C)(C)N)cc2c(c1Cl)OCCO2
InChIInChI=1S/C13H18ClNO2/c1-8-9(7-13(2,3)15)6-10-12(11(8)14)17-5-4-16-10/h6H,4-5,7,15H2,1-3H3
InChIKeyASWPFLVYJDBSTL-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.70
Rot. Bonds2

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

1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine (PubChem CID 117392742) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
PubChem CID117392742
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
SMILESCc1c(CC(C)(C)N)cc2c(c1Cl)OCCO2
InChIInChI=1S/C13H18ClNO2/c1-8-9(7-13(2,3)15)6-10-12(11(8)14)17-5-4-16-10/h6H,4-5,7,15H2,1-3H3
InChIKeyASWPFLVYJDBSTL-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117316768
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117392753
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 83886131
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 84799992
O-[2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117319860
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine (CID 117392742) is 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine is Cc1c(CC(C)(C)N)cc2c(c1Cl)OCCO2.
What is the InChIKey of 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine?
The InChIKey is ASWPFLVYJDBSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8-9(7-13(2,3)15)6-10-12(11(8)14)17-5-4-16-10/h6H,4-5,7,15H2,1-3H3.
What are the key properties of 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine?
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine has a molecular weight of 255.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117392742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).