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

C16H19ClINO — CID 45262286

IUPAC(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCC[C@H](Oc1ccc(I)cc1)c1ccccc1.Cl
InChIInChI=1S/C16H18INO.ClH/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15;/h2-10,16,18H,11-12H2,1H3;1H/t16-;/m0./s1
InChIKeyGWHJXNWIPHXZGO-NTISSMGPSA-N
MW403.69 g/mol
LogP4.44
Rot. Bonds6

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

(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride (PubChem CID 45262286) has the molecular formula C16H19ClINO and a molecular weight of 403.69 g/mol. Its IUPAC name is (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
PubChem CID45262286
Molecular FormulaC16H19ClINO
Molecular Weight403.69 g/mol
Exact Mass403.02
IUPAC Name(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
SMILESCNCC[C@H](Oc1ccc(I)cc1)c1ccccc1.Cl
InChIInChI=1S/C16H18INO.ClH/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15;/h2-10,16,18H,11-12H2,1H3;1H/t16-;/m0./s1
InChIKeyGWHJXNWIPHXZGO-NTISSMGPSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.69
LogP ≤ 54.44
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-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride (CID 45262286) is (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride is CNCC[C@H](Oc1ccc(I)cc1)c1ccccc1.Cl.
What is the InChIKey of (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is GWHJXNWIPHXZGO-NTISSMGPSA-N. The full InChI is InChI=1S/C16H18INO.ClH/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15;/h2-10,16,18H,11-12H2,1H3;1H/t16-;/m0./s1.
What are the key properties of (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride?
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride has a molecular weight of 403.69 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 45262286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).