ethylbenzene;1-(2-iodophenyl)propan-2-amine

C17H22IN — CID 70550736

IUPACethylbenzene;1-(2-iodophenyl)propan-2-amine
SMILESCC(N)Cc1ccccc1I.CCc1ccccc1
InChIInChI=1S/C9H12IN.C8H10/c1-7(11)6-8-4-2-3-5-9(8)10;1-2-8-6-4-3-5-7-8/h2-5,7H,6,11H2,1H3;3-7H,2H2,1H3
InChIKeyNQMYCAGRDUYTLA-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.43
Rot. Bonds3

About ethylbenzene;1-(2-iodophenyl)propan-2-amine

ethylbenzene;1-(2-iodophenyl)propan-2-amine (PubChem CID 70550736) has the molecular formula C17H22IN and a molecular weight of 367.27 g/mol. Its IUPAC name is ethylbenzene;1-(2-iodophenyl)propan-2-amine.

Molecular Properties

Compound Nameethylbenzene;1-(2-iodophenyl)propan-2-amine
PubChem CID70550736
Molecular FormulaC17H22IN
Molecular Weight367.27 g/mol
Exact Mass367.08
IUPAC Nameethylbenzene;1-(2-iodophenyl)propan-2-amine
SMILESCC(N)Cc1ccccc1I.CCc1ccccc1
InChIInChI=1S/C9H12IN.C8H10/c1-7(11)6-8-4-2-3-5-9(8)10;1-2-8-6-4-3-5-7-8/h2-5,7H,6,11H2,1H3;3-7H,2H2,1H3
InChIKeyNQMYCAGRDUYTLA-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-benzylsulfanylphenyl)propan-2-amine
CID 124557626
λ2-plumbane;1-phenylpropan-2-amine
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azane;1-phenylpropan-2-amine
CID 67350534
1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene
CID 159109555
ethylcyclodecapentaene
CID 90861705
(2R)-1-(2-iodo-3-methylphenyl)propan-2-amine
CID 131014197
potassium;1-phenylpropan-2-amine;iodide
CID 70390373
1,2-diethylbenzene;ethylbenzene;molybdenum
CID 174058694
carbanide;ethylbenzene;2-methylpropane;ruthenium(2+)
CID 167712241
sulfanium ethylbenzene
CID 22726309
ethylbenzene;molybdenum
CID 161189179
ethane;ethylbenzene
CID 90887003

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;1-(2-iodophenyl)propan-2-amine?
The IUPAC name of ethylbenzene;1-(2-iodophenyl)propan-2-amine (CID 70550736) is ethylbenzene;1-(2-iodophenyl)propan-2-amine.
What is the SMILES notation for ethylbenzene;1-(2-iodophenyl)propan-2-amine?
The canonical SMILES for ethylbenzene;1-(2-iodophenyl)propan-2-amine is CC(N)Cc1ccccc1I.CCc1ccccc1.
What is the InChIKey of ethylbenzene;1-(2-iodophenyl)propan-2-amine?
The InChIKey is NQMYCAGRDUYTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN.C8H10/c1-7(11)6-8-4-2-3-5-9(8)10;1-2-8-6-4-3-5-7-8/h2-5,7H,6,11H2,1H3;3-7H,2H2,1H3.
What are the key properties of ethylbenzene;1-(2-iodophenyl)propan-2-amine?
ethylbenzene;1-(2-iodophenyl)propan-2-amine has a molecular weight of 367.27 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;1-(2-iodophenyl)propan-2-amine is sourced from PubChem (CID 70550736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).