3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine

C21H27NO2 — CID 82140141

IUPAC3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCC(C)(C)c1ccc(CC(CN)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-7-4-15(5-8-18)12-17(14-22)16-6-9-19-20(13-16)24-11-10-23-19/h4-9,13,17H,10-12,14,22H2,1-3H3
InChIKeyBEZAKMYCOVCJPR-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.04
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine

3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (PubChem CID 82140141) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
PubChem CID82140141
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCC(C)(C)c1ccc(CC(CN)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-7-4-15(5-8-18)12-17(14-22)16-6-9-19-20(13-16)24-11-10-23-19/h4-9,13,17H,10-12,14,22H2,1-3H3
InChIKeyBEZAKMYCOVCJPR-UHFFFAOYSA-N
XLogP4.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973891
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethoxyphenyl)propan-1-amine
CID 82140667
3-(4-tert-butylphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973688
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83973945
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
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-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylpentan-3-ol
CID 65189565
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (CID 82140141) is 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is CC(C)(C)c1ccc(CC(CN)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The InChIKey is BEZAKMYCOVCJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)18-7-4-15(5-8-18)12-17(14-22)16-6-9-19-20(13-16)24-11-10-23-19/h4-9,13,17H,10-12,14,22H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine has a molecular weight of 325.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is sourced from PubChem (CID 82140141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).