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

C21H30Cl2N2O4 — CID 70061208

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
SMILESCN(CCc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1.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)
InChIKeyKJERFLIGYJEFKB-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.03
Rot. Bonds5

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

N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid (PubChem CID 70061208) has the molecular formula C21H30Cl2N2O4 and a molecular weight of 445.39 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
PubChem CID70061208
Molecular FormulaC21H30Cl2N2O4
Molecular Weight445.39 g/mol
Exact Mass444.16
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
SMILESCN(CCc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1.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)
InChIKeyKJERFLIGYJEFKB-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid (CID 70061208) is N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid is CN(CCc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
The InChIKey is KJERFLIGYJEFKB-UHFFFAOYSA-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).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid?
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 N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid is sourced from PubChem (CID 70061208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).