4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol

C14H20IN3O — CID 12761831

IUPAC4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol
SMILESCC(C)(C)c1cc(I)c(O)c(CNC2=NCCN2)c1
InChIInChI=1S/C14H20IN3O/c1-14(2,3)10-6-9(12(19)11(15)7-10)8-18-13-16-4-5-17-13/h6-7,19H,4-5,8H2,1-3H3,(H2,16,17,18)
InChIKeyHGAODQCIWSCURQ-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.34
Rot. Bonds2

About 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol

4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol (PubChem CID 12761831) has the molecular formula C14H20IN3O and a molecular weight of 373.24 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol
PubChem CID12761831
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol
SMILESCC(C)(C)c1cc(I)c(O)c(CNC2=NCCN2)c1
InChIInChI=1S/C14H20IN3O/c1-14(2,3)10-6-9(12(19)11(15)7-10)8-18-13-16-4-5-17-13/h6-7,19H,4-5,8H2,1-3H3,(H2,16,17,18)
InChIKeyHGAODQCIWSCURQ-UHFFFAOYSA-N
XLogP2.34
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol?
The IUPAC name of 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol (CID 12761831) is 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol.
What is the SMILES notation for 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol?
The canonical SMILES for 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol is CC(C)(C)c1cc(I)c(O)c(CNC2=NCCN2)c1.
What is the InChIKey of 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol?
The InChIKey is HGAODQCIWSCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O/c1-14(2,3)10-6-9(12(19)11(15)7-10)8-18-13-16-4-5-17-13/h6-7,19H,4-5,8H2,1-3H3,(H2,16,17,18).
What are the key properties of 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol?
4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol has a molecular weight of 373.24 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-iodophenol is sourced from PubChem (CID 12761831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).