2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine

C17H19NO3 — CID 105350223

IUPAC2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-12(9-18)14-4-2-13(3-5-14)10-19-15-6-7-16-17(8-15)21-11-20-16/h2-8,12H,9-11,18H2,1H3
InChIKeyRSPVLTQTDYPWQQ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine

2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine (PubChem CID 105350223) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
PubChem CID105350223
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-12(9-18)14-4-2-13(3-5-14)10-19-15-6-7-16-17(8-15)21-11-20-16/h2-8,12H,9-11,18H2,1H3
InChIKeyRSPVLTQTDYPWQQ-UHFFFAOYSA-N
XLogP3.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-methylphenoxy)methyl]phenyl]propan-1-amine
CID 105350241
2-[4-[(4-ethylphenoxy)methyl]phenyl]propan-1-amine
CID 105350533
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
[5-(1,3-benzodioxol-5-yloxymethyl)-2-methoxyphenyl]methanamine
CID 65338592
3-[[4-(1-aminopropan-2-yl)phenyl]methoxy]-N,N-dimethylaniline
CID 105350828
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
[5-(1,3-benzodioxol-5-yloxymethyl)-2-pyridinyl]hydrazine
CID 55051241
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
(1S)-1-[5-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]ethanamine
CID 83127599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine (CID 105350223) is 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine is CC(CN)c1ccc(COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine?
The InChIKey is RSPVLTQTDYPWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(9-18)14-4-2-13(3-5-14)10-19-15-6-7-16-17(8-15)21-11-20-16/h2-8,12H,9-11,18H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine?
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine has a molecular weight of 285.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine is sourced from PubChem (CID 105350223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).