2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine

C17H19NO3 — CID 2165894

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO3/c1-19-15-4-2-3-14(9-15)11-18-8-7-13-5-6-16-17(10-13)21-12-20-16/h2-6,9-10,18H,7-8,11-12H2,1H3
InChIKeyWOUOCCUMRCCFOJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.76
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 2165894) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID2165894
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO3/c1-19-15-4-2-3-14(9-15)11-18-8-7-13-5-6-16-17(10-13)21-12-20-16/h2-6,9-10,18H,7-8,11-12H2,1H3
InChIKeyWOUOCCUMRCCFOJ-UHFFFAOYSA-N
XLogP2.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethanamine
CID 2249781
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963134
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110606554
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11365419
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
2-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208566

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine (CID 2165894) is 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is WOUOCCUMRCCFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-19-15-4-2-3-14(9-15)11-18-8-7-13-5-6-16-17(10-13)21-12-20-16/h2-6,9-10,18H,7-8,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 285.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 2165894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).