1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine

C13H20IN — CID 107859439

IUPAC1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine
SMILESCc1ccc(CNC(CI)C(C)C)cc1
InChIInChI=1S/C13H20IN/c1-10(2)13(8-14)15-9-12-6-4-11(3)5-7-12/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyUVUWUAFXOSBSOG-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.54
Rot. Bonds5

About 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine

1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine (PubChem CID 107859439) has the molecular formula C13H20IN and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine
PubChem CID107859439
Molecular FormulaC13H20IN
Molecular Weight317.21 g/mol
Exact Mass317.06
IUPAC Name1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine
SMILESCc1ccc(CNC(CI)C(C)C)cc1
InChIInChI=1S/C13H20IN/c1-10(2)13(8-14)15-9-12-6-4-11(3)5-7-12/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyUVUWUAFXOSBSOG-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 107859391
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
1-(4-iodophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 43765203
1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009985
N-[(4-methylphenyl)methyl]-1-(3-methylpyrazin-2-yl)ethanamine
CID 102612284
(1R)-N-[(4-ethylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350057
N-[(4-methylphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 15945718
(1R)-1-cyclopentyl-N-[(4-methylphenyl)methyl]ethanamine
CID 81394920
(1S)-1-cyclobutyl-N-[(4-methylphenyl)methyl]ethanamine
CID 118957385
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
(4R)-4-[(4-methylphenyl)methylamino]pentan-1-ol
CID 97051524
N-[(4-methylphenyl)methyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 43103422

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine?
The IUPAC name of 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine (CID 107859439) is 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine.
What is the SMILES notation for 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine?
The canonical SMILES for 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine is Cc1ccc(CNC(CI)C(C)C)cc1.
What is the InChIKey of 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine?
The InChIKey is UVUWUAFXOSBSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN/c1-10(2)13(8-14)15-9-12-6-4-11(3)5-7-12/h4-7,10,13,15H,8-9H2,1-3H3.
What are the key properties of 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine?
1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine has a molecular weight of 317.21 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-N-[(4-methylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 107859439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).