[4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine

C18H28IN — CID 65488924

IUPAC[4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C18H28IN/c1-17(2,3)15-8-10-18(13-20,11-9-15)12-14-4-6-16(19)7-5-14/h4-7,15H,8-13,20H2,1-3H3
InChIKeyOJOWLTLFWQOPCA-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.02
Rot. Bonds3

About [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine

[4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine (PubChem CID 65488924) has the molecular formula C18H28IN and a molecular weight of 385.33 g/mol. Its IUPAC name is [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine
PubChem CID65488924
Molecular FormulaC18H28IN
Molecular Weight385.33 g/mol
Exact Mass385.13
IUPAC Name[4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C18H28IN/c1-17(2,3)15-8-10-18(13-20,11-9-15)12-14-4-6-16(19)7-5-14/h4-7,15H,8-13,20H2,1-3H3
InChIKeyOJOWLTLFWQOPCA-UHFFFAOYSA-N
XLogP5.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.02
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 [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine (CID 65488924) is [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)(Cc2ccc(I)cc2)CC1.
What is the InChIKey of [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine?
The InChIKey is OJOWLTLFWQOPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28IN/c1-17(2,3)15-8-10-18(13-20,11-9-15)12-14-4-6-16(19)7-5-14/h4-7,15H,8-13,20H2,1-3H3.
What are the key properties of [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine?
[4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine has a molecular weight of 385.33 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-[(4-iodophenyl)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 65488924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).