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

C19H28Cl2N2 — CID 3036027

IUPACcis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C19H28Cl2N2/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/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
InChIKeySRRUPDPTTGLICG-RBUKOAKNSA-N
MW355.35 g/mol
LogP4.87
Rot. Bonds5

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

cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine (PubChem CID 3036027) has the molecular formula C19H28Cl2N2 and a molecular weight of 355.35 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
PubChem CID3036027
Molecular FormulaC19H28Cl2N2
Molecular Weight355.35 g/mol
Exact Mass354.16
IUPAC Namecis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C19H28Cl2N2/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/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
InChIKeySRRUPDPTTGLICG-RBUKOAKNSA-N
XLogP4.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine (CID 3036027) is cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine is CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The InChIKey is SRRUPDPTTGLICG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H28Cl2N2/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/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine has a molecular weight of 355.35 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine is sourced from PubChem (CID 3036027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).