(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride

C16H28Cl2N2O2 — CID 70021699

IUPAC(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride
SMILESCCOc1ccc([C@H]2CN(C)CC[C@H]2N)cc1OCC.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-4-19-15-7-6-12(10-16(15)20-5-2)13-11-18(3)9-8-14(13)17;;/h6-7,10,13-14H,4-5,8-9,11,17H2,1-3H3;2*1H/t13-,14-;;/m1../s1
InChIKeyBWYRUGYLRJXRFN-KFWOVWKUSA-N
MW351.32 g/mol
LogP3.07
Rot. Bonds5

About (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride

(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride (PubChem CID 70021699) has the molecular formula C16H28Cl2N2O2 and a molecular weight of 351.32 g/mol. Its IUPAC name is (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride
PubChem CID70021699
Molecular FormulaC16H28Cl2N2O2
Molecular Weight351.32 g/mol
Exact Mass350.15
IUPAC Name(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride
SMILESCCOc1ccc([C@H]2CN(C)CC[C@H]2N)cc1OCC.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-4-19-15-7-6-12(10-16(15)20-5-2)13-11-18(3)9-8-14(13)17;;/h6-7,10,13-14H,4-5,8-9,11,17H2,1-3H3;2*1H/t13-,14-;;/m1../s1
InChIKeyBWYRUGYLRJXRFN-KFWOVWKUSA-N
XLogP3.07
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-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 (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride?
The IUPAC name of (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride (CID 70021699) is (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride is CCOc1ccc([C@H]2CN(C)CC[C@H]2N)cc1OCC.Cl.Cl.
What is the InChIKey of (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride?
The InChIKey is BWYRUGYLRJXRFN-KFWOVWKUSA-N. The full InChI is InChI=1S/C16H26N2O2.2ClH/c1-4-19-15-7-6-12(10-16(15)20-5-2)13-11-18(3)9-8-14(13)17;;/h6-7,10,13-14H,4-5,8-9,11,17H2,1-3H3;2*1H/t13-,14-;;/m1../s1.
What are the key properties of (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride?
(3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-4-amine;dihydrochloride is sourced from PubChem (CID 70021699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).