3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine

C12H16BrNO2 — CID 117461007

IUPAC3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCc1c(C(C)CCN)cc2c(c1Br)OCO2
InChIInChI=1S/C12H16BrNO2/c1-7(3-4-14)9-5-10-12(16-6-15-10)11(13)8(9)2/h5,7H,3-4,6,14H2,1-2H3
InChIKeyYRVANBROHLSMGO-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.94
Rot. Bonds3

About 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine

3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117461007) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117461007
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCc1c(C(C)CCN)cc2c(c1Br)OCO2
InChIInChI=1S/C12H16BrNO2/c1-7(3-4-14)9-5-10-12(16-6-15-10)11(13)8(9)2/h5,7H,3-4,6,14H2,1-2H3
InChIKeyYRVANBROHLSMGO-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117354821
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
CID 117398360
(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117428270
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117296343

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine (CID 117461007) is 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine is Cc1c(C(C)CCN)cc2c(c1Br)OCO2.
What is the InChIKey of 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is YRVANBROHLSMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(3-4-14)9-5-10-12(16-6-15-10)11(13)8(9)2/h5,7H,3-4,6,14H2,1-2H3.
What are the key properties of 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 286.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117461007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).