cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine

C13H17NO3 — CID 124542831

IUPACcis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
SMILESCOc1cc(CN[C@@H]2C[C@@H]2C)cc2c1OCO2
InChIInChI=1S/C13H17NO3/c1-8-3-10(8)14-6-9-4-11(15-2)13-12(5-9)16-7-17-13/h4-5,8,10,14H,3,6-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyGUEZTGKIENQHRN-WCBMZHEXSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds4

About cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine

cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine (PubChem CID 124542831) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
PubChem CID124542831
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namecis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
SMILESCOc1cc(CN[C@@H]2C[C@@H]2C)cc2c1OCO2
InChIInChI=1S/C13H17NO3/c1-8-3-10(8)14-6-9-4-11(15-2)13-12(5-9)16-7-17-13/h4-5,8,10,14H,3,6-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyGUEZTGKIENQHRN-WCBMZHEXSA-N
XLogP1.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697
3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine
CID 103702421
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine?
The IUPAC name of cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine (CID 124542831) is cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine is COc1cc(CN[C@@H]2C[C@@H]2C)cc2c1OCO2.
What is the InChIKey of cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine?
The InChIKey is GUEZTGKIENQHRN-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-3-10(8)14-6-9-4-11(15-2)13-12(5-9)16-7-17-13/h4-5,8,10,14H,3,6-7H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine?
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine has a molecular weight of 235.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine is sourced from PubChem (CID 124542831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).