(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine

C12H15NO3 — CID 62390028

IUPAC(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine
SMILESC=CC(C)Oc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H15NO3/c1-3-8(2)16-10-5-12-11(14-7-15-12)4-9(10)6-13/h3-5,8H,1,6-7,13H2,2H3
InChIKeyJMJBIQBJYIMKMU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.83
Rot. Bonds4

About (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine

(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine (PubChem CID 62390028) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine
PubChem CID62390028
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine
SMILESC=CC(C)Oc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H15NO3/c1-3-8(2)16-10-5-12-11(14-7-15-12)4-9(10)6-13/h3-5,8H,1,6-7,13H2,2H3
InChIKeyJMJBIQBJYIMKMU-UHFFFAOYSA-N
XLogP1.83
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-but-3-en-2-yloxy-5-methoxyphenyl)methanamine
CID 62389675
(5-bromo-2-but-3-en-2-yloxyphenyl)methanamine
CID 62387607
[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 114268540
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
2-(2-but-3-en-2-yloxy-4-propoxyphenyl)ethanamine
CID 62383803
[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
CID 55011863
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
2-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 55012394
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377
2-(4-but-3-en-2-yloxy-3-chlorophenyl)ethanamine
CID 62384351

Frequently Asked Questions

What is the IUPAC name of (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine (CID 62390028) is (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine is C=CC(C)Oc1cc2c(cc1CN)OCO2.
What is the InChIKey of (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is JMJBIQBJYIMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-8(2)16-10-5-12-11(14-7-15-12)4-9(10)6-13/h3-5,8H,1,6-7,13H2,2H3.
What are the key properties of (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine?
(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 221.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 62390028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).