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

C16H25NO2 — CID 20687152

IUPAC3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
SMILESCC(C)N(CCCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)17(13(3)4)9-5-6-14-7-8-15-16(10-14)19-11-18-15/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyJJQYKJCLXABTGO-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.47
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine (PubChem CID 20687152) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
PubChem CID20687152
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
SMILESCC(C)N(CCCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)17(13(3)4)9-5-6-14-7-8-15-16(10-14)19-11-18-15/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyJJQYKJCLXABTGO-UHFFFAOYSA-N
XLogP3.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine (CID 20687152) is 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine is CC(C)N(CCCc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine?
The InChIKey is JJQYKJCLXABTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)17(13(3)4)9-5-6-14-7-8-15-16(10-14)19-11-18-15/h7-8,10,12-13H,5-6,9,11H2,1-4H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine?
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine is sourced from PubChem (CID 20687152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).