1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

C13H18BrNO2 — CID 117483588

IUPAC1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1cc2c(cc1Br)OC(C)(C)O2
InChIInChI=1S/C13H18BrNO2/c1-12(2,15)7-8-5-10-11(6-9(8)14)17-13(3,4)16-10/h5-6H,7,15H2,1-4H3
InChIKeyBDNYHUTWECMYTO-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.24
Rot. Bonds2

About 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine (PubChem CID 117483588) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
PubChem CID117483588
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1cc2c(cc1Br)OC(C)(C)O2
InChIInChI=1S/C13H18BrNO2/c1-12(2,15)7-8-5-10-11(6-9(8)14)17-13(3,4)16-10/h5-6H,7,15H2,1-4H3
InChIKeyBDNYHUTWECMYTO-UHFFFAOYSA-N
XLogP3.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
CID 117456670
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045
1-(4-bromo-3-pyridinyl)-2-methylpropan-2-amine
CID 84792529
1-(3-bromo-5-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 117404058
4-(2-amino-2-methylpropyl)-2-bromo-5-methylphenol
CID 117398550
1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117458875
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
CID 84811717
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117483586
1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117497114
1-(7-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117432784

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine (CID 117483588) is 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine is CC(C)(N)Cc1cc2c(cc1Br)OC(C)(C)O2.
What is the InChIKey of 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The InChIKey is BDNYHUTWECMYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-12(2,15)7-8-5-10-11(6-9(8)14)17-13(3,4)16-10/h5-6H,7,15H2,1-4H3.
What are the key properties of 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine has a molecular weight of 300.20 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117483588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).