1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine

C18H21NO2 — CID 62791110

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(C)(N)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO2/c1-12-4-5-13(2)15(10-12)18(3,19)14-6-7-16-17(11-14)21-9-8-20-16/h4-7,10-11H,8-9,19H2,1-3H3
InChIKeyCRURHCTWRXZCJB-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.30
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine (PubChem CID 62791110) 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-6-yl)-1-(2,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine
PubChem CID62791110
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(C)(N)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO2/c1-12-4-5-13(2)15(10-12)18(3,19)14-6-7-16-17(11-14)21-9-8-20-16/h4-7,10-11H,8-9,19H2,1-3H3
InChIKeyCRURHCTWRXZCJB-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
1-(2,5-dimethylphenyl)-1-(4-ethylphenyl)ethanamine
CID 55136169
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpentan-3-amine
CID 62790779
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
6-methyl-2,3-dihydro-1,4-benzodioxine;undecane
CID 144869652
1-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylethanamine
CID 22299281
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydrazinylpropan-2-ol
CID 82080622
1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 62963750
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
1-(5-fluoro-2-methylphenyl)-1-(3-methylphenyl)ethanamine
CID 62788866

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine (CID 62791110) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine is Cc1ccc(C)c(C(C)(N)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine?
The InChIKey is CRURHCTWRXZCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-4-5-13(2)15(10-12)18(3,19)14-6-7-16-17(11-14)21-9-8-20-16/h4-7,10-11H,8-9,19H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine has a molecular weight of 283.37 g/mol, XLogP of 3.30, 2 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-6-yl)-1-(2,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 62791110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).