4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine

C13H19IN2 — CID 79731241

IUPAC4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
SMILESCc1ccc(NC2CCC(N)CC2)cc1I
InChIInChI=1S/C13H19IN2/c1-9-2-5-12(8-13(9)14)16-11-6-3-10(15)4-7-11/h2,5,8,10-11,16H,3-4,6-7,15H2,1H3
InChIKeyJMYLPGSJAKWRJT-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.28
Rot. Bonds2

About 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine

4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine (PubChem CID 79731241) has the molecular formula C13H19IN2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
PubChem CID79731241
Molecular FormulaC13H19IN2
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
SMILESCc1ccc(NC2CCC(N)CC2)cc1I
InChIInChI=1S/C13H19IN2/c1-9-2-5-12(8-13(9)14)16-11-6-3-10(15)4-7-11/h2,5,8,10-11,16H,3-4,6-7,15H2,1H3
InChIKeyJMYLPGSJAKWRJT-UHFFFAOYSA-N
XLogP3.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine (CID 79731241) is 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine is Cc1ccc(NC2CCC(N)CC2)cc1I.
What is the InChIKey of 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine?
The InChIKey is JMYLPGSJAKWRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2/c1-9-2-5-12(8-13(9)14)16-11-6-3-10(15)4-7-11/h2,5,8,10-11,16H,3-4,6-7,15H2,1H3.
What are the key properties of 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine?
4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine has a molecular weight of 330.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79731241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).