[1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride

C16H24Cl2N2O — CID 154904546

IUPAC[1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCCc1oc2ccccc2c1CN1CCC(CN)C1.Cl.Cl
InChIInChI=1S/C16H22N2O.2ClH/c1-2-15-14(11-18-8-7-12(9-17)10-18)13-5-3-4-6-16(13)19-15;;/h3-6,12H,2,7-11,17H2,1H3;2*1H
InChIKeyPHONNZVAJALMAF-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.62
Rot. Bonds4

About [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride

[1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 154904546) has the molecular formula C16H24Cl2N2O and a molecular weight of 331.29 g/mol. Its IUPAC name is [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID154904546
Molecular FormulaC16H24Cl2N2O
Molecular Weight331.29 g/mol
Exact Mass330.13
IUPAC Name[1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCCc1oc2ccccc2c1CN1CCC(CN)C1.Cl.Cl
InChIInChI=1S/C16H22N2O.2ClH/c1-2-15-14(11-18-8-7-12(9-17)10-18)13-5-3-4-6-16(13)19-15;;/h3-6,12H,2,7-11,17H2,1H3;2*1H
InChIKeyPHONNZVAJALMAF-UHFFFAOYSA-N
XLogP3.62
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride (CID 154904546) is [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride is CCc1oc2ccccc2c1CN1CCC(CN)C1.Cl.Cl.
What is the InChIKey of [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is PHONNZVAJALMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.2ClH/c1-2-15-14(11-18-8-7-12(9-17)10-18)13-5-3-4-6-16(13)19-15;;/h3-6,12H,2,7-11,17H2,1H3;2*1H.
What are the key properties of [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
[1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 331.29 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 154904546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).