2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine

C13H17NO2 — CID 67231826

IUPAC2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
SMILESc1cc2c(cc1CCNCC1CC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-11(1)8-14-6-5-10-3-4-12-13(7-10)16-9-15-12/h3-4,7,11,14H,1-2,5-6,8-9H2
InChIKeySHCRJHDRAYAADB-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.96
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine

2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine (PubChem CID 67231826) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
PubChem CID67231826
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
SMILESc1cc2c(cc1CCNCC1CC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-11(1)8-14-6-5-10-3-4-12-13(7-10)16-9-15-12/h3-4,7,11,14H,1-2,5-6,8-9H2
InChIKeySHCRJHDRAYAADB-UHFFFAOYSA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 163455677
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine (CID 67231826) is 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine is c1cc2c(cc1CCNCC1CC1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine?
The InChIKey is SHCRJHDRAYAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-11(1)8-14-6-5-10-3-4-12-13(7-10)16-9-15-12/h3-4,7,11,14H,1-2,5-6,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine?
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine has a molecular weight of 219.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine is sourced from PubChem (CID 67231826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).