1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine

C16H24N2O2 — CID 86780434

IUPAC1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(C(C)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H24N2O2/c1-12(18-8-7-14(10-18)17-2)3-4-13-5-6-15-16(9-13)20-11-19-15/h5-6,9,12,14,17H,3-4,7-8,10-11H2,1-2H3
InChIKeyDQHRZGXCRYKTQL-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine

1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine (PubChem CID 86780434) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine
PubChem CID86780434
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(C(C)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H24N2O2/c1-12(18-8-7-14(10-18)17-2)3-4-13-5-6-15-16(9-13)20-11-19-15/h5-6,9,12,14,17H,3-4,7-8,10-11H2,1-2H3
InChIKeyDQHRZGXCRYKTQL-UHFFFAOYSA-N
XLogP2.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine (CID 86780434) is 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine is CNC1CCN(C(C)CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine?
The InChIKey is DQHRZGXCRYKTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(18-8-7-14(10-18)17-2)3-4-13-5-6-15-16(9-13)20-11-19-15/h5-6,9,12,14,17H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine?
1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine has a molecular weight of 276.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 86780434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).