cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid

C21H30Cl2N2O4 — CID 70061209

IUPACcis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
SMILESCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28Cl2N2.C2H2O4/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23;3-1(4)2(5)6/h8-9,14,18-19H,2-7,10-13H2,1H3;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyKJERFLIGYJEFKB-VOMIJIAVSA-N
MW445.39 g/mol
LogP4.03
Rot. Bonds5

About cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid

cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid (PubChem CID 70061209) has the molecular formula C21H30Cl2N2O4 and a molecular weight of 445.39 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
PubChem CID70061209
Molecular FormulaC21H30Cl2N2O4
Molecular Weight445.39 g/mol
Exact Mass444.16
IUPAC Namecis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
SMILESCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28Cl2N2.C2H2O4/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23;3-1(4)2(5)6/h8-9,14,18-19H,2-7,10-13H2,1H3;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyKJERFLIGYJEFKB-VOMIJIAVSA-N
XLogP4.03
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid 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 cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
The IUPAC name of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid (CID 70061209) is cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid.
What is the SMILES notation for cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
The canonical SMILES for cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid is CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
The InChIKey is KJERFLIGYJEFKB-VOMIJIAVSA-N. The full InChI is InChI=1S/C19H28Cl2N2.C2H2O4/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23;3-1(4)2(5)6/h8-9,14,18-19H,2-7,10-13H2,1H3;(H,3,4)(H,5,6)/t18-,19+;/m1./s1.
What are the key properties of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid has a molecular weight of 445.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid is sourced from PubChem (CID 70061209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).