N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine

C11H13NO2 — CID 69401308

IUPACN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
SMILESC=NC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8H,2,5,7H2,1H3
InChIKeyUDYICYPRQAUKHI-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.05
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine (PubChem CID 69401308) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
PubChem CID69401308
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
SMILESC=NC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8H,2,5,7H2,1H3
InChIKeyUDYICYPRQAUKHI-UHFFFAOYSA-N
XLogP2.05
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-2-azidopropyl]-1,3-benzodioxole
CID 150458860
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
CID 174832405
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine (CID 69401308) is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine is C=NC(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine?
The InChIKey is UDYICYPRQAUKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine?
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine has a molecular weight of 191.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine is sourced from PubChem (CID 69401308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).