3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride

C19H32ClNO — CID 53409611

IUPAC3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC2CCNC2)cc1.Cl
InChIInChI=1S/C19H31NO.ClH/c1-18(2,3)14-19(4,5)16-6-8-17(9-7-16)21-13-15-10-11-20-12-15;/h6-9,15,20H,10-14H2,1-5H3;1H
InChIKeyLUKHJGALTUOWOA-UHFFFAOYSA-N
MW325.92 g/mol
LogP4.81
Rot. Bonds5

About 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride

3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride (PubChem CID 53409611) has the molecular formula C19H32ClNO and a molecular weight of 325.92 g/mol. Its IUPAC name is 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
PubChem CID53409611
Molecular FormulaC19H32ClNO
Molecular Weight325.92 g/mol
Exact Mass325.22
IUPAC Name3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC2CCNC2)cc1.Cl
InChIInChI=1S/C19H31NO.ClH/c1-18(2,3)14-19(4,5)16-6-8-17(9-7-16)21-13-15-10-11-20-12-15;/h6-9,15,20H,10-14H2,1-5H3;1H
InChIKeyLUKHJGALTUOWOA-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
4-[(4-tert-butylphenoxy)methyl]piperidine;hydrochloride
CID 46735634
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
CID 174567843
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine
CID 117403115
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
CID 62371607
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
3-[[4-(2-methoxyethyl)phenoxy]methyl]pyrrolidine
CID 55064658

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
The IUPAC name of 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride (CID 53409611) is 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride is CC(C)(C)CC(C)(C)c1ccc(OCC2CCNC2)cc1.Cl.
What is the InChIKey of 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
The InChIKey is LUKHJGALTUOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.ClH/c1-18(2,3)14-19(4,5)16-6-8-17(9-7-16)21-13-15-10-11-20-12-15;/h6-9,15,20H,10-14H2,1-5H3;1H.
What are the key properties of 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride has a molecular weight of 325.92 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 53409611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).