N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid

C14H21NO4 — CID 3055257

IUPACN-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid
SMILESCC(C)NCc1ccc2c(c1)OCO2.CCC(=O)O
InChIInChI=1S/C11H15NO2.C3H6O2/c1-8(2)12-6-9-3-4-10-11(5-9)14-7-13-10;1-2-3(4)5/h3-5,8,12H,6-7H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJROQSKFJKHSWDI-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.39
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid

N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid (PubChem CID 3055257) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid
PubChem CID3055257
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid
SMILESCC(C)NCc1ccc2c(c1)OCO2.CCC(=O)O
InChIInChI=1S/C11H15NO2.C3H6O2/c1-8(2)12-6-9-3-4-10-11(5-9)14-7-13-10;1-2-3(4)5/h3-5,8,12H,6-7H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJROQSKFJKHSWDI-UHFFFAOYSA-N
XLogP2.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid (CID 3055257) is N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid is CC(C)NCc1ccc2c(c1)OCO2.CCC(=O)O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid?
The InChIKey is JROQSKFJKHSWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C3H6O2/c1-8(2)12-6-9-3-4-10-11(5-9)14-7-13-10;1-2-3(4)5/h3-5,8,12H,6-7H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid?
N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine;propanoic acid is sourced from PubChem (CID 3055257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).