[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium

C12H19IN+ — CID 6919054

IUPAC[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium
SMILESCC(C)[NH2+][C@@H](C)Cc1ccc(I)cc1
InChIInChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyISEHJSHTIVKELA-JTQLQIEISA-O
MW304.19 g/mol
LogP2.19
Rot. Bonds4

About [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium

[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium (PubChem CID 6919054) has the molecular formula C12H19IN+ and a molecular weight of 304.19 g/mol. Its IUPAC name is [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium
PubChem CID6919054
Molecular FormulaC12H19IN+
Molecular Weight304.19 g/mol
Exact Mass304.06
IUPAC Name[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium
SMILESCC(C)[NH2+][C@@H](C)Cc1ccc(I)cc1
InChIInChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyISEHJSHTIVKELA-JTQLQIEISA-O
XLogP2.19
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium?
The IUPAC name of [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium (CID 6919054) is [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium is CC(C)[NH2+][C@@H](C)Cc1ccc(I)cc1.
What is the InChIKey of [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium?
The InChIKey is ISEHJSHTIVKELA-JTQLQIEISA-O. The full InChI is InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium?
[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium has a molecular weight of 304.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium is sourced from PubChem (CID 6919054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).