1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine

C17H27N3 — CID 66201448

IUPAC1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine
SMILESCc1ccc(C)c(C(C)N2CC(N3CCNCC3)C2)c1
InChIInChI=1S/C17H27N3/c1-13-4-5-14(2)17(10-13)15(3)20-11-16(12-20)19-8-6-18-7-9-19/h4-5,10,15-16,18H,6-9,11-12H2,1-3H3
InChIKeyKITKECQGTCCDDH-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.95
Rot. Bonds3

About 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine

1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine (PubChem CID 66201448) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine
PubChem CID66201448
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine
SMILESCc1ccc(C)c(C(C)N2CC(N3CCNCC3)C2)c1
InChIInChI=1S/C17H27N3/c1-13-4-5-14(2)17(10-13)15(3)20-11-16(12-20)19-8-6-18-7-9-19/h4-5,10,15-16,18H,6-9,11-12H2,1-3H3
InChIKeyKITKECQGTCCDDH-UHFFFAOYSA-N
XLogP1.95
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine
CID 66201068
1-[1-(2,5-dimethylphenyl)ethyl]piperidin-4-amine
CID 43130891
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
1-[1-[1-(4-methoxyphenyl)ethyl]azetidin-3-yl]piperazine
CID 66203957
2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069876
1-[(S)-cyclobutyl-(2,5-dimethylphenyl)methyl]piperazine
CID 95465787
1-[(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178089
1-[1-[1-(3-chloro-4-fluorophenyl)ethyl]azetidin-3-yl]piperazine
CID 66202018
1-[1-[1-(1-benzofuran-2-yl)ethyl]azetidin-3-yl]piperazine
CID 66201644
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
1-[(S)-cyclopentyl-(2,5-dimethylphenyl)methyl]piperazine;dihydrochloride
CID 171283985

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine (CID 66201448) is 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine is Cc1ccc(C)c(C(C)N2CC(N3CCNCC3)C2)c1.
What is the InChIKey of 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine?
The InChIKey is KITKECQGTCCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-13-4-5-14(2)17(10-13)15(3)20-11-16(12-20)19-8-6-18-7-9-19/h4-5,10,15-16,18H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine?
1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine has a molecular weight of 273.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine is sourced from PubChem (CID 66201448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).