(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride

C23H32Cl2N2O — CID 131801068

IUPAC(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride
SMILESCc1c(C)c2c(c(C)c1N)C[C@@H](CN1CCC(c3ccccc3)CC1)O2.Cl.Cl
InChIInChI=1S/C23H30N2O.2ClH/c1-15-16(2)23-21(17(3)22(15)24)13-20(26-23)14-25-11-9-19(10-12-25)18-7-5-4-6-8-18;;/h4-8,19-20H,9-14,24H2,1-3H3;2*1H/t20-;;/m0../s1
InChIKeyLUSQMAWNYXJJSO-FJSYBICCSA-N
MW423.43 g/mol
LogP5.22
Rot. Bonds3

About (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride

(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride (PubChem CID 131801068) has the molecular formula C23H32Cl2N2O and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride.

Molecular Properties

Compound Name(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride
PubChem CID131801068
Molecular FormulaC23H32Cl2N2O
Molecular Weight423.43 g/mol
Exact Mass422.19
IUPAC Name(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride
SMILESCc1c(C)c2c(c(C)c1N)C[C@@H](CN1CCC(c3ccccc3)CC1)O2.Cl.Cl
InChIInChI=1S/C23H30N2O.2ClH/c1-15-16(2)23-21(17(3)22(15)24)13-20(26-23)14-25-11-9-19(10-12-25)18-7-5-4-6-8-18;;/h4-8,19-20H,9-14,24H2,1-3H3;2*1H/t20-;;/m0../s1
InChIKeyLUSQMAWNYXJJSO-FJSYBICCSA-N
XLogP5.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;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 (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride?
The IUPAC name of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride (CID 131801068) is (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride.
What is the SMILES notation for (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride?
The canonical SMILES for (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride is Cc1c(C)c2c(c(C)c1N)C[C@@H](CN1CCC(c3ccccc3)CC1)O2.Cl.Cl.
What is the InChIKey of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride?
The InChIKey is LUSQMAWNYXJJSO-FJSYBICCSA-N. The full InChI is InChI=1S/C23H30N2O.2ClH/c1-15-16(2)23-21(17(3)22(15)24)13-20(26-23)14-25-11-9-19(10-12-25)18-7-5-4-6-8-18;;/h4-8,19-20H,9-14,24H2,1-3H3;2*1H/t20-;;/m0../s1.
What are the key properties of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride?
(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride has a molecular weight of 423.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine;dihydrochloride is sourced from PubChem (CID 131801068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).