(3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride

C17H21ClINO — CID 45262302

IUPAC(3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCC[C@H](Oc1ccc(I)c(C)c1)c1ccccc1.Cl
InChIInChI=1S/C17H20INO.ClH/c1-13-12-15(8-9-16(13)18)20-17(10-11-19-2)14-6-4-3-5-7-14;/h3-9,12,17,19H,10-11H2,1-2H3;1H/t17-;/m0./s1
InChIKeyFNKPEKQHCYXPID-LMOVPXPDSA-N
MW417.72 g/mol
LogP4.75
Rot. Bonds6

About (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride

(3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride (PubChem CID 45262302) has the molecular formula C17H21ClINO and a molecular weight of 417.72 g/mol. Its IUPAC name is (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
PubChem CID45262302
Molecular FormulaC17H21ClINO
Molecular Weight417.72 g/mol
Exact Mass417.04
IUPAC Name(3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCC[C@H](Oc1ccc(I)c(C)c1)c1ccccc1.Cl
InChIInChI=1S/C17H20INO.ClH/c1-13-12-15(8-9-16(13)18)20-17(10-11-19-2)14-6-4-3-5-7-14;/h3-9,12,17,19H,10-11H2,1-2H3;1H/t17-;/m0./s1
InChIKeyFNKPEKQHCYXPID-LMOVPXPDSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride (CID 45262302) is (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride is CNCC[C@H](Oc1ccc(I)c(C)c1)c1ccccc1.Cl.
What is the InChIKey of (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is FNKPEKQHCYXPID-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H20INO.ClH/c1-13-12-15(8-9-16(13)18)20-17(10-11-19-2)14-6-4-3-5-7-14;/h3-9,12,17,19H,10-11H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
(3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride has a molecular weight of 417.72 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-iodo-3-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 45262302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).