4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine

C14H22IN — CID 106844555

IUPAC4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
SMILESCC(C)c1ccc(CNCCCCI)cc1
InChIInChI=1S/C14H22IN/c1-12(2)14-7-5-13(6-8-14)11-16-10-4-3-9-15/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyPVMOGERTFXZIAP-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.11
Rot. Bonds7

About 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine

4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine (PubChem CID 106844555) has the molecular formula C14H22IN and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
PubChem CID106844555
Molecular FormulaC14H22IN
Molecular Weight331.24 g/mol
Exact Mass331.08
IUPAC Name4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
SMILESCC(C)c1ccc(CNCCCCI)cc1
InChIInChI=1S/C14H22IN/c1-12(2)14-7-5-13(6-8-14)11-16-10-4-3-9-15/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyPVMOGERTFXZIAP-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
4-chloro-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 106122009
N-[(4-fluorophenyl)methyl]-4-iodobutan-1-amine
CID 106844450
2-fluoro-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80695833
5-iodo-N-[(4-iodophenyl)methyl]pentan-1-amine
CID 107319983
4-[(4-propan-2-ylphenyl)methylamino]butanamide
CID 60863561
4-(2-methoxyethoxy)-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 115600157
5-iodo-N-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 107319994
N'-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 113410382

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine?
The IUPAC name of 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine (CID 106844555) is 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine is CC(C)c1ccc(CNCCCCI)cc1.
What is the InChIKey of 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine?
The InChIKey is PVMOGERTFXZIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN/c1-12(2)14-7-5-13(6-8-14)11-16-10-4-3-9-15/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine?
4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine has a molecular weight of 331.24 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106844555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).