3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride

C12H18ClNO — CID 46735722

IUPAC3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
SMILESCc1cc(C)cc(OC2CCNC2)c1.Cl
InChIInChI=1S/C12H17NO.ClH/c1-9-5-10(2)7-12(6-9)14-11-3-4-13-8-11;/h5-7,11,13H,3-4,8H2,1-2H3;1H
InChIKeyKPIZIOVTNKOHPX-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.47
Rot. Bonds2

About 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride

3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride (PubChem CID 46735722) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
PubChem CID46735722
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
SMILESCc1cc(C)cc(OC2CCNC2)c1.Cl
InChIInChI=1S/C12H17NO.ClH/c1-9-5-10(2)7-12(6-9)14-11-3-4-13-8-11;/h5-7,11,13H,3-4,8H2,1-2H3;1H
InChIKeyKPIZIOVTNKOHPX-UHFFFAOYSA-N
XLogP2.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
CID 26192104
4-(3,5-dimethylphenoxy)piperidine
CID 20735339
3-(3,5-dimethylphenoxy)azepane
CID 82019169
3-(3-methylphenoxy)pyrrolidine
CID 18337170
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651
3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
3-(4-methylphenoxy)pyrrolidine
CID 18337173
3-(2,4,6-trimethylphenoxy)pyrrolidine
CID 83532626
6-methyl-4-pyrrolidin-3-yloxypyran-2-one
CID 72716697
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
3-(3,4,5-trimethylphenoxy)piperidine
CID 91468136
2-methyl-5-pyrrolidin-3-yloxypyridine;dihydrochloride
CID 86775669

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride?
The IUPAC name of 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride (CID 46735722) is 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride?
The canonical SMILES for 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride is Cc1cc(C)cc(OC2CCNC2)c1.Cl.
What is the InChIKey of 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride?
The InChIKey is KPIZIOVTNKOHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-9-5-10(2)7-12(6-9)14-11-3-4-13-8-11;/h5-7,11,13H,3-4,8H2,1-2H3;1H.
What are the key properties of 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride?
3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride has a molecular weight of 227.74 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride is sourced from PubChem (CID 46735722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).