(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride

C12H17ClINO — CID 166175538

IUPAC(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
SMILESCc1cc(I)ccc1OC[C@H]1CCNC1.Cl
InChIInChI=1S/C12H16INO.ClH/c1-9-6-11(13)2-3-12(9)15-8-10-4-5-14-7-10;/h2-3,6,10,14H,4-5,7-8H2,1H3;1H/t10-;/m0./s1
InChIKeyRDSSIBJPFQKELM-PPHPATTJSA-N
MW353.63 g/mol
LogP3.01
Rot. Bonds3

About (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride

(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 166175538) has the molecular formula C12H17ClINO and a molecular weight of 353.63 g/mol. Its IUPAC name is (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID166175538
Molecular FormulaC12H17ClINO
Molecular Weight353.63 g/mol
Exact Mass353.00
IUPAC Name(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
SMILESCc1cc(I)ccc1OC[C@H]1CCNC1.Cl
InChIInChI=1S/C12H16INO.ClH/c1-9-6-11(13)2-3-12(9)15-8-10-4-5-14-7-10;/h2-3,6,10,14H,4-5,7-8H2,1H3;1H/t10-;/m0./s1
InChIKeyRDSSIBJPFQKELM-PPHPATTJSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.01
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

(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
(3R)-3-[(4-fluoro-2-methylphenoxy)methyl]piperidine
CID 92670023
(3S)-3-[(2-iodophenoxy)methyl]pyrrolidine
CID 86321614
(3R)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86321098
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
3-[(2-methoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830113
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[(2-methylphenoxy)methyl]piperidine
CID 18524094
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
CID 164888661
3-[2-(4-ethoxy-3-methylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840215

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride (CID 166175538) is (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride is Cc1cc(I)ccc1OC[C@H]1CCNC1.Cl.
What is the InChIKey of (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is RDSSIBJPFQKELM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16INO.ClH/c1-9-6-11(13)2-3-12(9)15-8-10-4-5-14-7-10;/h2-3,6,10,14H,4-5,7-8H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride?
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 353.63 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 166175538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).