1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

C12H17NO3 — CID 117319983

IUPAC1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
SMILESCOc1c(CC(C)(C)N)ccc2c1OCO2
InChIInChI=1S/C12H17NO3/c1-12(2,13)6-8-4-5-9-11(10(8)14-3)16-7-15-9/h4-5H,6-7,13H2,1-3H3
InChIKeyXWLUVURVOCKDSY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.70
Rot. Bonds3

About 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine (PubChem CID 117319983) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
PubChem CID117319983
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
SMILESCOc1c(CC(C)(C)N)ccc2c1OCO2
InChIInChI=1S/C12H17NO3/c1-12(2,13)6-8-4-5-9-11(10(8)14-3)16-7-15-9/h4-5H,6-7,13H2,1-3H3
InChIKeyXWLUVURVOCKDSY-UHFFFAOYSA-N
XLogP1.70
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
5-(2-amino-2-methylpropyl)-1,3-benzodioxol-4-ol
CID 117298709
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
1-(7-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117432784
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpropan-2-amine
CID 117381667
1-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117415471
1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine
CID 117391912
2-[4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]ethanamine
CID 167717212
1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117342410

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine (CID 117319983) is 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine is COc1c(CC(C)(C)N)ccc2c1OCO2.
What is the InChIKey of 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The InChIKey is XWLUVURVOCKDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,13)6-8-4-5-9-11(10(8)14-3)16-7-15-9/h4-5H,6-7,13H2,1-3H3.
What are the key properties of 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine has a molecular weight of 223.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117319983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).