1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine

C13H19IN2O — CID 83027343

IUPAC1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
SMILESCC1(C)CC(Nc2ccc(N)cc2I)CCO1
InChIInChI=1S/C13H19IN2O/c1-13(2)8-10(5-6-17-13)16-12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8,15H2,1-2H3
InChIKeyBDYGBHDNPAEXFC-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.24
Rot. Bonds2

About 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine

1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine (PubChem CID 83027343) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
PubChem CID83027343
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
SMILESCC1(C)CC(Nc2ccc(N)cc2I)CCO1
InChIInChI=1S/C13H19IN2O/c1-13(2)8-10(5-6-17-13)16-12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8,15H2,1-2H3
InChIKeyBDYGBHDNPAEXFC-UHFFFAOYSA-N
XLogP3.24
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine (CID 83027343) is 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine is CC1(C)CC(Nc2ccc(N)cc2I)CCO1.
What is the InChIKey of 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine?
The InChIKey is BDYGBHDNPAEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O/c1-13(2)8-10(5-6-17-13)16-12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8,15H2,1-2H3.
What are the key properties of 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine?
1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine has a molecular weight of 346.21 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 83027343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).