3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride

C12H19ClINO — CID 6457208

IUPAC3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCc1cc(I)ccc1OCCCN(C)C.Cl
InChIInChI=1S/C12H18INO.ClH/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3;/h5-6,9H,4,7-8H2,1-3H3;1H
InChIKeyCHYFAAVQCQNZFG-UHFFFAOYSA-N
MW355.65 g/mol
LogP3.35
Rot. Bonds5

About 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride

3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6457208) has the molecular formula C12H19ClINO and a molecular weight of 355.65 g/mol. Its IUPAC name is 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6457208
Molecular FormulaC12H19ClINO
Molecular Weight355.65 g/mol
Exact Mass355.02
IUPAC Name3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCc1cc(I)ccc1OCCCN(C)C.Cl
InChIInChI=1S/C12H18INO.ClH/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3;/h5-6,9H,4,7-8H2,1-3H3;1H
InChIKeyCHYFAAVQCQNZFG-UHFFFAOYSA-N
XLogP3.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6457208) is 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride is Cc1cc(I)ccc1OCCCN(C)C.Cl.
What is the InChIKey of 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is CHYFAAVQCQNZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO.ClH/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3;/h5-6,9H,4,7-8H2,1-3H3;1H.
What are the key properties of 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6457208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).