[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine

C12H18IN — CID 173453881

IUPAC[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine
SMILESCCC(C)(C)c1cc(I)cc(CN)c1
InChIInChI=1S/C12H18IN/c1-4-12(2,3)10-5-9(8-14)6-11(13)7-10/h5-7H,4,8,14H2,1-3H3
InChIKeyNXNGPFDBQLCEQF-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.44
Rot. Bonds3

About [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine

[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine (PubChem CID 173453881) has the molecular formula C12H18IN and a molecular weight of 303.19 g/mol. Its IUPAC name is [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine
PubChem CID173453881
Molecular FormulaC12H18IN
Molecular Weight303.19 g/mol
Exact Mass303.05
IUPAC Name[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine
SMILESCCC(C)(C)c1cc(I)cc(CN)c1
InChIInChI=1S/C12H18IN/c1-4-12(2,3)10-5-9(8-14)6-11(13)7-10/h5-7H,4,8,14H2,1-3H3
InChIKeyNXNGPFDBQLCEQF-UHFFFAOYSA-N
XLogP3.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine?
The IUPAC name of [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine (CID 173453881) is [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine.
What is the SMILES notation for [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine?
The canonical SMILES for [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine is CCC(C)(C)c1cc(I)cc(CN)c1.
What is the InChIKey of [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine?
The InChIKey is NXNGPFDBQLCEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN/c1-4-12(2,3)10-5-9(8-14)6-11(13)7-10/h5-7H,4,8,14H2,1-3H3.
What are the key properties of [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine?
[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine has a molecular weight of 303.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine is sourced from PubChem (CID 173453881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).