4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine

C12H17IN2O — CID 66064700

IUPAC4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESCN(c1ccc(I)cc1N)C1CCOCC1
InChIInChI=1S/C12H17IN2O/c1-15(10-4-6-16-7-5-10)12-3-2-9(13)8-11(12)14/h2-3,8,10H,4-7,14H2,1H3
InChIKeyNIBFNTPHPGWQNO-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.49
Rot. Bonds2

About 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine

4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine (PubChem CID 66064700) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
PubChem CID66064700
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESCN(c1ccc(I)cc1N)C1CCOCC1
InChIInChI=1S/C12H17IN2O/c1-15(10-4-6-16-7-5-10)12-3-2-9(13)8-11(12)14/h2-3,8,10H,4-7,14H2,1H3
InChIKeyNIBFNTPHPGWQNO-UHFFFAOYSA-N
XLogP2.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine (CID 66064700) is 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine is CN(c1ccc(I)cc1N)C1CCOCC1.
What is the InChIKey of 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The InChIKey is NIBFNTPHPGWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-15(10-4-6-16-7-5-10)12-3-2-9(13)8-11(12)14/h2-3,8,10H,4-7,14H2,1H3.
What are the key properties of 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine has a molecular weight of 332.19 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 66064700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).