2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine

C18H21NO2 — CID 3680251

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C18H21NO2/c1-13-3-5-16(14(2)9-13)11-19-8-7-15-4-6-17-18(10-15)21-12-20-17/h3-6,9-10,19H,7-8,11-12H2,1-2H3
InChIKeyAMUBBYYRCYXCFM-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.36
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine (PubChem CID 3680251) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
PubChem CID3680251
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C18H21NO2/c1-13-3-5-16(14(2)9-13)11-19-8-7-15-4-6-17-18(10-15)21-12-20-17/h3-6,9-10,19H,7-8,11-12H2,1-2H3
InChIKeyAMUBBYYRCYXCFM-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.36
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]methanamine
CID 28643467
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60658379
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
CID 143140625
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
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine (CID 3680251) is 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine is Cc1ccc(CNCCc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
The InChIKey is AMUBBYYRCYXCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-3-5-16(14(2)9-13)11-19-8-7-15-4-6-17-18(10-15)21-12-20-17/h3-6,9-10,19H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine has a molecular weight of 283.37 g/mol, XLogP of 3.36, 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-[(2,4-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 3680251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).