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

C12H16BrNO3 — CID 117486415

IUPAC3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCOc1c(C(C)CCN)cc2c(c1Br)OCO2
InChIInChI=1S/C12H16BrNO3/c1-7(3-4-14)8-5-9-12(17-6-16-9)10(13)11(8)15-2/h5,7H,3-4,6,14H2,1-2H3
InChIKeyAZSQOFRMIQWBJB-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.64
Rot. Bonds4

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

3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117486415) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117486415
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCOc1c(C(C)CCN)cc2c(c1Br)OCO2
InChIInChI=1S/C12H16BrNO3/c1-7(3-4-14)8-5-9-12(17-6-16-9)10(13)11(8)15-2/h5,7H,3-4,6,14H2,1-2H3
InChIKeyAZSQOFRMIQWBJB-UHFFFAOYSA-N
XLogP2.64
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117354821
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
2-(5-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117488073
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
CID 117489376
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine (CID 117486415) is 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine is COc1c(C(C)CCN)cc2c(c1Br)OCO2.
What is the InChIKey of 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is AZSQOFRMIQWBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7(3-4-14)8-5-9-12(17-6-16-9)10(13)11(8)15-2/h5,7H,3-4,6,14H2,1-2H3.
What are the key properties of 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine?
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 302.17 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117486415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).