1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine

C13H19NO2 — CID 3057996

IUPAC1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3
InChIKeyXKEVWMVUIDDRMC-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine

1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine (PubChem CID 3057996) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine
PubChem CID3057996
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3
InChIKeyXKEVWMVUIDDRMC-UHFFFAOYSA-N
XLogP2.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Methylone
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Homoveratrylamine
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Methylenedioxyethamphetamine
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N-Methyl-3,4-methylenedioxyamphetamine Hydrochloride
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1-Piperonylpiperazine
CID 94426
3-Methoxy-4,5-methylenedioxyamphetamine
CID 26175
Mdai
CID 125558
Protokylol
CID 4969
1,2-Benzenediol, 4-(2-((2-(1,3-benzodioxol-5-yl)-1-methylethyl)amino)-1-hydroxyethyl)-, hydrochloride (1:1)
CID 8699
(+)-3,4-(Methylenedioxy)amphetamine
CID 3050061

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine (CID 3057996) is 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine is CC(C)NC(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine?
The InChIKey is XKEVWMVUIDDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine?
1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.34, 4 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)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 3057996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).