3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine

C13H19NO2 — CID 117316752

IUPAC3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
SMILESCc1cc2c(c(C(C)CCN)c1C)OCO2
InChIInChI=1S/C13H19NO2/c1-8(4-5-14)12-10(3)9(2)6-11-13(12)16-7-15-11/h6,8H,4-5,7,14H2,1-3H3
InChIKeyBURLYHWJAOFJLG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.48
Rot. Bonds3

About 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine

3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine (PubChem CID 117316752) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
PubChem CID117316752
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
SMILESCc1cc2c(c(C(C)CCN)c1C)OCO2
InChIInChI=1S/C13H19NO2/c1-8(4-5-14)12-10(3)9(2)6-11-13(12)16-7-15-11/h6,8H,4-5,7,14H2,1-3H3
InChIKeyBURLYHWJAOFJLG-UHFFFAOYSA-N
XLogP2.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297529
3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117296343
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-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117342903
3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117354821

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine?
The IUPAC name of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine (CID 117316752) is 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine.
What is the SMILES notation for 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine?
The canonical SMILES for 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine is Cc1cc2c(c(C(C)CCN)c1C)OCO2.
What is the InChIKey of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine?
The InChIKey is BURLYHWJAOFJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(4-5-14)12-10(3)9(2)6-11-13(12)16-7-15-11/h6,8H,4-5,7,14H2,1-3H3.
What are the key properties of 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine?
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine is sourced from PubChem (CID 117316752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).