3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine

C12H17NO2 — CID 117296343

IUPAC3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
SMILESCc1ccc2c(c1C(C)CCN)OCO2
InChIInChI=1S/C12H17NO2/c1-8-3-4-10-12(15-7-14-10)11(8)9(2)5-6-13/h3-4,9H,5-7,13H2,1-2H3
InChIKeyBKBAACUFBKNCDN-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.18
Rot. Bonds3

About 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine

3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine (PubChem CID 117296343) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
PubChem CID117296343
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
SMILESCc1ccc2c(c1C(C)CCN)OCO2
InChIInChI=1S/C12H17NO2/c1-8-3-4-10-12(15-7-14-10)11(8)9(2)5-6-13/h3-4,9H,5-7,13H2,1-2H3
InChIKeyBKBAACUFBKNCDN-UHFFFAOYSA-N
XLogP2.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117297524
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446
4,5-dimethyl-1,3-benzodioxole
CID 12958464
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine?
The IUPAC name of 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine (CID 117296343) is 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine.
What is the SMILES notation for 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine?
The canonical SMILES for 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine is Cc1ccc2c(c1C(C)CCN)OCO2.
What is the InChIKey of 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine?
The InChIKey is BKBAACUFBKNCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-3-4-10-12(15-7-14-10)11(8)9(2)5-6-13/h3-4,9H,5-7,13H2,1-2H3.
What are the key properties of 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine?
3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine has a molecular weight of 207.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine is sourced from PubChem (CID 117296343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).