1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine

C17H19NO2 — CID 62539511

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(CC(N)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO2/c1-11-3-4-12(2)14(7-11)8-15(18)13-5-6-16-17(9-13)20-10-19-16/h3-7,9,15H,8,10,18H2,1-2H3
InChIKeyHPUGUCGCLNJVGI-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.27
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine (PubChem CID 62539511) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
PubChem CID62539511
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(CC(N)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO2/c1-11-3-4-12(2)14(7-11)8-15(18)13-5-6-16-17(9-13)20-10-19-16/h3-7,9,15H,8,10,18H2,1-2H3
InChIKeyHPUGUCGCLNJVGI-UHFFFAOYSA-N
XLogP3.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)-1-naphthalen-2-ylethanamine
CID 63416579
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051021
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenoxy)ethanamine
CID 16787877
5-methyl-1,3-benzodioxole
CID 142082223
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
2-(2,5-dimethylphenyl)-1-quinolin-6-ylethanamine
CID 63097558

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine (CID 62539511) is 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine is Cc1ccc(C)c(CC(N)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine?
The InChIKey is HPUGUCGCLNJVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-3-4-12(2)14(7-11)8-15(18)13-5-6-16-17(9-13)20-10-19-16/h3-7,9,15H,8,10,18H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine has a molecular weight of 269.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 62539511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).