1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine

C12H19IN2 — CID 103460116

IUPAC1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
SMILESCCC(C)(C)CNc1ccc(N)cc1I
InChIInChI=1S/C12H19IN2/c1-4-12(2,3)8-15-11-6-5-9(14)7-10(11)13/h5-7,15H,4,8,14H2,1-3H3
InChIKeyQPIRAGMLWLAYEJ-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.72
Rot. Bonds4

About 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine

1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine (PubChem CID 103460116) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
PubChem CID103460116
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
SMILESCCC(C)(C)CNc1ccc(N)cc1I
InChIInChI=1S/C12H19IN2/c1-4-12(2,3)8-15-11-6-5-9(14)7-10(11)13/h5-7,15H,4,8,14H2,1-3H3
InChIKeyQPIRAGMLWLAYEJ-UHFFFAOYSA-N
XLogP3.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
CID 69433542
1-N-[2-(dimethylamino)ethyl]-2-iodobenzene-1,4-diamine
CID 66095990
2-iodo-1-N-prop-2-enylbenzene-1,4-diamine
CID 66094796
2-(4-amino-2-iodoanilino)-N-tert-butylacetamide
CID 113293139
2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
CID 106182064
1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
2-iodo-1-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,4-diamine
CID 66094994
3-(4-amino-2-methylanilino)-2,2-dimethylpropan-1-ol
CID 23104306
1-N-(4-tert-butylphenyl)-2-iodobenzene-1,4-diamine
CID 66094558
2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 66094598
3-(4-amino-2-iodoanilino)-N-methylpropanamide
CID 66092939

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine (CID 103460116) is 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine is CCC(C)(C)CNc1ccc(N)cc1I.
What is the InChIKey of 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine?
The InChIKey is QPIRAGMLWLAYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2/c1-4-12(2,3)8-15-11-6-5-9(14)7-10(11)13/h5-7,15H,4,8,14H2,1-3H3.
What are the key properties of 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine?
1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine has a molecular weight of 318.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 103460116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).