2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine

C18H19NO4 — CID 67559257

IUPAC2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
SMILESCC(CNCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4/c1-12(14-3-5-16-18(7-14)23-11-21-16)8-19-9-13-2-4-15-17(6-13)22-10-20-15/h2-7,12,19H,8-11H2,1H3
InChIKeyYTBZEAKKQVCZPM-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.04
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine (PubChem CID 67559257) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
PubChem CID67559257
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
SMILESCC(CNCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4/c1-12(14-3-5-16-18(7-14)23-11-21-16)8-19-9-13-2-4-15-17(6-13)22-10-20-15/h2-7,12,19H,8-11H2,1H3
InChIKeyYTBZEAKKQVCZPM-UHFFFAOYSA-N
XLogP3.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 83960574
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine (CID 67559257) is 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine is CC(CNCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine?
The InChIKey is YTBZEAKKQVCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(14-3-5-16-18(7-14)23-11-21-16)8-19-9-13-2-4-15-17(6-13)22-10-20-15/h2-7,12,19H,8-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine?
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine has a molecular weight of 313.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 67559257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).