2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride

C17H23ClN2O3 — CID 154577584

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride
SMILESCC(C)(C)c1nocc1CNCCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C17H22N2O3.ClH/c1-17(2,3)16-13(10-22-19-16)9-18-7-6-12-4-5-14-15(8-12)21-11-20-14;/h4-5,8,10,18H,6-7,9,11H2,1-3H3;1H
InChIKeyLBXPNRSONDEKDV-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.45
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride

2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride (PubChem CID 154577584) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride
PubChem CID154577584
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride
SMILESCC(C)(C)c1nocc1CNCCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C17H22N2O3.ClH/c1-17(2,3)16-13(10-22-19-16)9-18-7-6-12-4-5-14-15(8-12)21-11-20-14;/h4-5,8,10,18H,6-7,9,11H2,1-3H3;1H
InChIKeyLBXPNRSONDEKDV-UHFFFAOYSA-N
XLogP3.45
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
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
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride (CID 154577584) is 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride is CC(C)(C)c1nocc1CNCCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride?
The InChIKey is LBXPNRSONDEKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.ClH/c1-17(2,3)16-13(10-22-19-16)9-18-7-6-12-4-5-14-15(8-12)21-11-20-14;/h4-5,8,10,18H,6-7,9,11H2,1-3H3;1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride?
2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 154577584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).