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

C20H30Cl2N2 — CID 15701662

IUPACcis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m1/s1
InChIKeyFBINLPWZDBDJAV-UXHICEINSA-N
MW369.38 g/mol
LogP5.26
Rot. Bonds6

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

cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine (PubChem CID 15701662) has the molecular formula C20H30Cl2N2 and a molecular weight of 369.38 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine
PubChem CID15701662
Molecular FormulaC20H30Cl2N2
Molecular Weight369.38 g/mol
Exact Mass368.18
IUPAC Namecis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m1/s1
InChIKeyFBINLPWZDBDJAV-UXHICEINSA-N
XLogP5.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-1-pyrrolidineethanamine
CID 126388
N1-(2-(3,4-Dichlorophenyl)ethyl)-N1,N2,N2-trimethyl-1,2-ethanediamine
CID 188914
1-(2-(3,4-Dichlorophenyl)ethyl)-4-methylpiperazine
CID 574780
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
1-[2-(3,4-Dichlorophenyl)ethyl]-4-propylpiperazine
CID 587944
BD 1063 Dihydrochloride
CID 11617161
Piperazine, 1-[3-fluoropropyl]-4-[2-(3,4-dichlorophenyl)ethyl]-
CID 594236
Piperazine, 1-[5-fluoropentyl]-4-[2-(3,4-dichlorophenyl)ethyl]-
CID 604376
(2-Azepan-1-yl-ethyl)-[2-(3,4-dichloro-phenyl)-ethyl]-methyl-amine
CID 5026275
1-Pyrrolidineethanamine, N-(2-(3,4-dichlorophenyl)ethyl)-N-ethyl-
CID 9796923

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine (CID 15701662) is cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine is CCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The InChIKey is FBINLPWZDBDJAV-UXHICEINSA-N. The full InChI is InChI=1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine has a molecular weight of 369.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine is sourced from PubChem (CID 15701662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).