cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine

C12H15NO2 — CID 178199727

IUPACcis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)[C@H](N)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO2/c1-12(2)10(11(12)13)7-3-4-8-9(5-7)15-6-14-8/h3-5,10-11H,6,13H2,1-2H3/t10-,11-/m1/s1
InChIKeySJXAJTVIWBWIJT-GHMZBOCLSA-N
MW205.26 g/mol
LogP1.87
Rot. Bonds1

About cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine

cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine (PubChem CID 178199727) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
PubChem CID178199727
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namecis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)[C@H](N)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO2/c1-12(2)10(11(12)13)7-3-4-8-9(5-7)15-6-14-8/h3-5,10-11H,6,13H2,1-2H3/t10-,11-/m1/s1
InChIKeySJXAJTVIWBWIJT-GHMZBOCLSA-N
XLogP1.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine
CID 178202974
[(1R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylcyclopropyl]methanamine
CID 178197766
[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropyl]methanamine
CID 126845017
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
3-(1,3-benzodioxol-5-yl)-5-methylpyrazolidin-4-amine
CID 74796918
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569467
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine?
The IUPAC name of cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine (CID 178199727) is cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine is CC1(C)[C@H](N)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine?
The InChIKey is SJXAJTVIWBWIJT-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2)10(11(12)13)7-3-4-8-9(5-7)15-6-14-8/h3-5,10-11H,6,13H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine?
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine has a molecular weight of 205.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine is sourced from PubChem (CID 178199727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).