N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine

C17H26N2O2 — CID 62513713

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCN(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H26N2O2/c1-13(2)10-18-11-14-5-6-19(12-14)15-3-4-16-17(9-15)21-8-7-20-16/h3-4,9,13-14,18H,5-8,10-12H2,1-2H3
InChIKeyHWMVHJVOALYZLX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.53
Rot. Bonds5

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62513713) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID62513713
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCN(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H26N2O2/c1-13(2)10-18-11-14-5-6-19(12-14)15-3-4-16-17(9-15)21-8-7-20-16/h3-4,9,13-14,18H,5-8,10-12H2,1-2H3
InChIKeyHWMVHJVOALYZLX-UHFFFAOYSA-N
XLogP2.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine (CID 62513713) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCN(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is HWMVHJVOALYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)10-18-11-14-5-6-19(12-14)15-3-4-16-17(9-15)21-8-7-20-16/h3-4,9,13-14,18H,5-8,10-12H2,1-2H3.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62513713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).