hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride

C18H21ClINO — CID 69001652

IUPAChydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride
SMILESIc1ccc(Cc2ccc(OC[C@H]3CCCN3)cc2)cc1.[Cl-].[H+]
InChIInChI=1S/C18H20INO.ClH/c19-16-7-3-14(4-8-16)12-15-5-9-18(10-6-15)21-13-17-2-1-11-20-17;/h3-10,17,20H,1-2,11-13H2;1H/t17-;/m1./s1
InChIKeyZHGWCAQLCQZNTK-UNTBIKODSA-N
MW429.73 g/mol
LogP1.13
Rot. Bonds5

About hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride

hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride (PubChem CID 69001652) has the molecular formula C18H21ClINO and a molecular weight of 429.73 g/mol. Its IUPAC name is hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride.

Molecular Properties

Compound Namehydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride
PubChem CID69001652
Molecular FormulaC18H21ClINO
Molecular Weight429.73 g/mol
Exact Mass429.04
IUPAC Namehydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride
SMILESIc1ccc(Cc2ccc(OC[C@H]3CCCN3)cc2)cc1.[Cl-].[H+]
InChIInChI=1S/C18H20INO.ClH/c19-16-7-3-14(4-8-16)12-15-5-9-18(10-6-15)21-13-17-2-1-11-20-17;/h3-10,17,20H,1-2,11-13H2;1H/t17-;/m1./s1
InChIKeyZHGWCAQLCQZNTK-UNTBIKODSA-N
XLogP1.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.73
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine;hydrochloride
CID 69002051
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
N-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methoxy]formamide
CID 145418762
(2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;hydrochloride
CID 68998882
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]pyridine
CID 58852476
2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 22456719
3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 10535320
(2R)-2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 102820118
hydron;(2R)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;chloride
CID 69001552
3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;dihydrochloride
CID 138393569

Frequently Asked Questions

What is the IUPAC name of hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride?
The IUPAC name of hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride (CID 69001652) is hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride.
What is the SMILES notation for hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride?
The canonical SMILES for hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride is Ic1ccc(Cc2ccc(OC[C@H]3CCCN3)cc2)cc1.[Cl-].[H+].
What is the InChIKey of hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride?
The InChIKey is ZHGWCAQLCQZNTK-UNTBIKODSA-N. The full InChI is InChI=1S/C18H20INO.ClH/c19-16-7-3-14(4-8-16)12-15-5-9-18(10-6-15)21-13-17-2-1-11-20-17;/h3-10,17,20H,1-2,11-13H2;1H/t17-;/m1./s1.
What are the key properties of hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride?
hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride has a molecular weight of 429.73 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride is sourced from PubChem (CID 69001652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).