2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine

C20H25NO3 — CID 83973950

IUPAC2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
SMILESCC(C)COc1cccc(CC(CN)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H25NO3/c1-14(2)12-22-18-5-3-4-15(9-18)8-17(11-21)16-6-7-19-20(10-16)24-13-23-19/h3-7,9-10,14,17H,8,11-13,21H2,1-2H3
InChIKeyFXTCNZDKHHDJTP-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.74
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine

2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine (PubChem CID 83973950) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
PubChem CID83973950
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
SMILESCC(C)COc1cccc(CC(CN)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H25NO3/c1-14(2)12-22-18-5-3-4-15(9-18)8-17(11-21)16-6-7-19-20(10-16)24-13-23-19/h3-7,9-10,14,17H,8,11-13,21H2,1-2H3
InChIKeyFXTCNZDKHHDJTP-UHFFFAOYSA-N
XLogP3.74
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
2-(4-methoxyphenyl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82160336
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83973945
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
CID 83973932
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223
2-(3-bromophenyl)-3-(3-ethoxyphenyl)propan-1-amine
CID 83975343
2-(5-methyl-1H-indol-3-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 83976433

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine (CID 83973950) is 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine is CC(C)COc1cccc(CC(CN)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine?
The InChIKey is FXTCNZDKHHDJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(2)12-22-18-5-3-4-15(9-18)8-17(11-21)16-6-7-19-20(10-16)24-13-23-19/h3-7,9-10,14,17H,8,11-13,21H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine?
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine has a molecular weight of 327.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 83973950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).