1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine

C10H13IN2 — CID 131242821

IUPAC1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine
SMILESC/C=C/CNc1ccc(I)cc1N
InChIInChI=1S/C10H13IN2/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h2-5,7,13H,6,12H2,1H3/b3-2+
InChIKeyGKAQMGRSSCSEEQ-NSCUHMNNSA-N
MW288.13 g/mol
LogP2.86
Rot. Bonds3

About 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine

1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine (PubChem CID 131242821) has the molecular formula C10H13IN2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine
PubChem CID131242821
Molecular FormulaC10H13IN2
Molecular Weight288.13 g/mol
Exact Mass288.01
IUPAC Name1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine
SMILESC/C=C/CNc1ccc(I)cc1N
InChIInChI=1S/C10H13IN2/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h2-5,7,13H,6,12H2,1H3/b3-2+
InChIKeyGKAQMGRSSCSEEQ-NSCUHMNNSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-but-2-enyl]-4-chloro-2-iodoaniline
CID 107899368
2-(2-amino-4-iodoanilino)-N-methylacetamide
CID 66066263
methyl 2-(2-amino-4-iodoanilino)acetate
CID 66066838
4-iodo-1-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
CID 79558463
1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
CID 66079740
1-(2-amino-4-iodoanilino)-3-methoxypropan-2-ol
CID 66080338
1-N-(cyclohexylmethyl)-4-iodobenzene-1,2-diamine
CID 66066462
1-N-(3,3-dimethylbutan-2-yl)-4-iodobenzene-1,2-diamine
CID 104827380
5-(2-amino-4-iodoanilino)-2-methylpentan-1-ol
CID 106154281
4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine
CID 66079741
2-(2-amino-4-iodoanilino)propane-1,3-diol
CID 66081930
2-[(2-amino-4-iodoanilino)methyl]cyclohexan-1-ol
CID 66082322

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine (CID 131242821) is 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine is C/C=C/CNc1ccc(I)cc1N.
What is the InChIKey of 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine?
The InChIKey is GKAQMGRSSCSEEQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H13IN2/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h2-5,7,13H,6,12H2,1H3/b3-2+.
What are the key properties of 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine?
1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine has a molecular weight of 288.13 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-but-2-enyl]-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 131242821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).