1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine

C12H17NO2 — CID 82048703

IUPAC1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-8(2)5-10(13)9-3-4-11-12(6-9)15-7-14-11/h3-4,6,8,10H,5,7,13H2,1-2H3
InChIKeyPAWJUHGNNQLNCD-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.46
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine

1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine (PubChem CID 82048703) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
PubChem CID82048703
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-8(2)5-10(13)9-3-4-11-12(6-9)15-7-14-11/h3-4,6,8,10H,5,7,13H2,1-2H3
InChIKeyPAWJUHGNNQLNCD-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate
CID 139899877
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine;hydrochloride
CID 86262999
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine (CID 82048703) is 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine is CC(C)CC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine?
The InChIKey is PAWJUHGNNQLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)5-10(13)9-3-4-11-12(6-9)15-7-14-11/h3-4,6,8,10H,5,7,13H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine?
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine has a molecular weight of 207.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 82048703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).