(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride

C17H21ClINO — CID 45262226

IUPAC(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCC[C@@H](Oc1ccc(C)cc1I)c1ccccc1.Cl
InChIInChI=1S/C17H20INO.ClH/c1-13-8-9-17(15(18)12-13)20-16(10-11-19-2)14-6-4-3-5-7-14;/h3-9,12,16,19H,10-11H2,1-2H3;1H/t16-;/m1./s1
InChIKeyFHOMBXYAAKFJNN-PKLMIRHRSA-N
MW417.72 g/mol
LogP4.75
Rot. Bonds6

About (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride

(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride (PubChem CID 45262226) has the molecular formula C17H21ClINO and a molecular weight of 417.72 g/mol. Its IUPAC name is (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
PubChem CID45262226
Molecular FormulaC17H21ClINO
Molecular Weight417.72 g/mol
Exact Mass417.04
IUPAC Name(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCC[C@@H](Oc1ccc(C)cc1I)c1ccccc1.Cl
InChIInChI=1S/C17H20INO.ClH/c1-13-8-9-17(15(18)12-13)20-16(10-11-19-2)14-6-4-3-5-7-14;/h3-9,12,16,19H,10-11H2,1-2H3;1H/t16-;/m1./s1
InChIKeyFHOMBXYAAKFJNN-PKLMIRHRSA-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'}

Analyze (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluoro-4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 164613837
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
3-[(2-iodo-3-pyridinyl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 25125568
N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
CID 87836979
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
CID 87836929
3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 22489955
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride (CID 45262226) is (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride is CNCC[C@@H](Oc1ccc(C)cc1I)c1ccccc1.Cl.
What is the InChIKey of (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is FHOMBXYAAKFJNN-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H20INO.ClH/c1-13-8-9-17(15(18)12-13)20-16(10-11-19-2)14-6-4-3-5-7-14;/h3-9,12,16,19H,10-11H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
(3R)-3-(2-iodo-4-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 (3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 45262226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).