1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine

C12H19IN2 — CID 104827380

IUPAC1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine
SMILESCC(Nc1ccc(I)cc1N)C(C)(C)C
InChIInChI=1S/C12H19IN2/c1-8(12(2,3)4)15-11-6-5-9(13)7-10(11)14/h5-8,15H,14H2,1-4H3
InChIKeyNYUCMAKDIAQASS-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.72
Rot. Bonds2

About 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine

1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine (PubChem CID 104827380) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine
PubChem CID104827380
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine
SMILESCC(Nc1ccc(I)cc1N)C(C)(C)C
InChIInChI=1S/C12H19IN2/c1-8(12(2,3)4)15-11-6-5-9(13)7-10(11)14/h5-8,15H,14H2,1-4H3
InChIKeyNYUCMAKDIAQASS-UHFFFAOYSA-N
XLogP3.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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

3-amino-4-(3,3-dimethylbutan-2-ylamino)benzamide
CID 104827416
2-N-(3,3-dimethylbutan-2-yl)benzene-1,2-diamine
CID 104827391
1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
CID 66079740
3-(2-amino-4-iodoanilino)butan-1-ol
CID 83177225
1-N-[1-(4-chlorophenyl)ethyl]-4-iodobenzene-1,2-diamine
CID 66065911
2-(2-amino-4-iodoanilino)propane-1,3-diol
CID 66081930
4-N-(3,3-dimethylbutan-2-yl)pyridine-3,4-diamine
CID 104827419
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 104827436
5-(2-amino-4-iodoanilino)-2-methylpentan-1-ol
CID 106154281
4-iodo-1-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
CID 79558463

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine (CID 104827380) is 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine is CC(Nc1ccc(I)cc1N)C(C)(C)C.
What is the InChIKey of 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine?
The InChIKey is NYUCMAKDIAQASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2/c1-8(12(2,3)4)15-11-6-5-9(13)7-10(11)14/h5-8,15H,14H2,1-4H3.
What are the key properties of 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine?
1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine has a molecular weight of 318.20 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 104827380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).