(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine

C13H18INO — CID 165429240

IUPAC(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
SMILESCN1CCC[C@H](COc2cccc(I)c2)C1
InChIInChI=1S/C13H18INO/c1-15-7-3-4-11(9-15)10-16-13-6-2-5-12(14)8-13/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m0/s1
InChIKeyDZMGDPRLKZTXIC-NSHDSACASA-N
MW331.20 g/mol
LogP3.01
Rot. Bonds3

About (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine

(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine (PubChem CID 165429240) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine.

Molecular Properties

Compound Name(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
PubChem CID165429240
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
SMILESCN1CCC[C@H](COc2cccc(I)c2)C1
InChIInChI=1S/C13H18INO/c1-15-7-3-4-11(9-15)10-16-13-6-2-5-12(14)8-13/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m0/s1
InChIKeyDZMGDPRLKZTXIC-NSHDSACASA-N
XLogP3.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
1-methyl-3-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]piperidine
CID 134126084
7-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076629
4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride
CID 165429386
1-iodo-3-[[(1R,2S)-2-methylcyclobutyl]methoxy]benzene
CID 124747316
N-cyclopropyl-4-methyl-N-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]benzamide
CID 45201934
N-cyclopropyl-N-[[3-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 42501567
N-cyclopropyl-N-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-4-phenylbenzamide
CID 45175801
1-pentyl-3-[(3-phenylphenoxy)methyl]piperidine
CID 54453009
N-[[5-[(3-iodophenoxy)methyl]oxolan-2-yl]methyl]propan-2-amine
CID 55077251
N-(2,6-dimethylphenyl)-5-[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 11178204
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
CID 67869623

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine?
The IUPAC name of (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine (CID 165429240) is (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine.
What is the SMILES notation for (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine?
The canonical SMILES for (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine is CN1CCC[C@H](COc2cccc(I)c2)C1.
What is the InChIKey of (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine?
The InChIKey is DZMGDPRLKZTXIC-NSHDSACASA-N. The full InChI is InChI=1S/C13H18INO/c1-15-7-3-4-11(9-15)10-16-13-6-2-5-12(14)8-13/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine?
(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine has a molecular weight of 331.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine is sourced from PubChem (CID 165429240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).