1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine

C17H26ClN3 — CID 117492854

IUPAC1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
SMILESClc1cc(CCN2CCNCC2)ccc1CN1CCCC1
InChIInChI=1S/C17H26ClN3/c18-17-13-15(5-10-20-11-6-19-7-12-20)3-4-16(17)14-21-8-1-2-9-21/h3-4,13,19H,1-2,5-12,14H2
InChIKeyDUFCBWXRKUKBLL-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine

1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine (PubChem CID 117492854) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
PubChem CID117492854
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
SMILESClc1cc(CCN2CCNCC2)ccc1CN1CCCC1
InChIInChI=1S/C17H26ClN3/c18-17-13-15(5-10-20-11-6-19-7-12-20)3-4-16(17)14-21-8-1-2-9-21/h3-4,13,19H,1-2,5-12,14H2
InChIKeyDUFCBWXRKUKBLL-UHFFFAOYSA-N
XLogP2.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117436770
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-[2-(3-chloro-4-propan-2-ylsulfanylphenyl)ethyl]piperazine
CID 117481410
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperazine
CID 95472670
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
CID 123584739
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 91759304

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine (CID 117492854) is 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine is Clc1cc(CCN2CCNCC2)ccc1CN1CCCC1.
What is the InChIKey of 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine?
The InChIKey is DUFCBWXRKUKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c18-17-13-15(5-10-20-11-6-19-7-12-20)3-4-16(17)14-21-8-1-2-9-21/h3-4,13,19H,1-2,5-12,14H2.
What are the key properties of 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine?
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine has a molecular weight of 307.87 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 117492854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).