1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine

C18H21NO2 — CID 62538966

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(CC(N)c2cccc3c2OCCO3)cc1C
InChIInChI=1S/C18H21NO2/c1-12-6-7-14(10-13(12)2)11-16(19)15-4-3-5-17-18(15)21-9-8-20-17/h3-7,10,16H,8-9,11,19H2,1-2H3
InChIKeyRKJMJMIEMNZKBD-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.32
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine (PubChem CID 62538966) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
PubChem CID62538966
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(CC(N)c2cccc3c2OCCO3)cc1C
InChIInChI=1S/C18H21NO2/c1-12-6-7-14(10-13(12)2)11-16(19)15-4-3-5-17-18(15)21-9-8-20-17/h3-7,10,16H,8-9,11,19H2,1-2H3
InChIKeyRKJMJMIEMNZKBD-UHFFFAOYSA-N
XLogP3.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377270
1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538146
2,3-dihydro-1,4-benzodioxin-5-yl-(3,4-dimethylphenyl)methanol
CID 105091733
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
CID 131323428
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 104545220
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methylphenyl)ethanol
CID 63016038
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105174996

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine (CID 62538966) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine is Cc1ccc(CC(N)c2cccc3c2OCCO3)cc1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine?
The InChIKey is RKJMJMIEMNZKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-6-7-14(10-13(12)2)11-16(19)15-4-3-5-17-18(15)21-9-8-20-17/h3-7,10,16H,8-9,11,19H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine has a molecular weight of 283.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine is sourced from PubChem (CID 62538966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).