2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine

C11H15IN2 — CID 106182064

IUPAC2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
SMILESCC(C)=CCNc1ccc(N)cc1I
InChIInChI=1S/C11H15IN2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-5,7,14H,6,13H2,1-2H3
InChIKeyXQPWRCXWUDCVTE-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.25
Rot. Bonds3

About 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine

2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine (PubChem CID 106182064) has the molecular formula C11H15IN2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
PubChem CID106182064
Molecular FormulaC11H15IN2
Molecular Weight302.16 g/mol
Exact Mass302.03
IUPAC Name2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
SMILESCC(C)=CCNc1ccc(N)cc1I
InChIInChI=1S/C11H15IN2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-5,7,14H,6,13H2,1-2H3
InChIKeyXQPWRCXWUDCVTE-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.25
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

2-iodo-1-N-prop-2-enylbenzene-1,4-diamine
CID 66094796
4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
CID 103460116
1-N-[2-(dimethylamino)ethyl]-2-iodobenzene-1,4-diamine
CID 66095990
3-[(4-amino-2-iodoanilino)methyl]cyclobutan-1-ol
CID 66094201
2,4-dimethyl-N-(3-methylbut-2-enyl)aniline
CID 103604357
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
2-(4-amino-2-iodoanilino)-N-tert-butylacetamide
CID 113293139
3-(4-amino-2-iodoanilino)-N-methylpropanamide
CID 66092939
3-(4-amino-2-iodoanilino)-N,N-dimethylpropanamide
CID 66092727
2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine (CID 106182064) is 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine is CC(C)=CCNc1ccc(N)cc1I.
What is the InChIKey of 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine?
The InChIKey is XQPWRCXWUDCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-5,7,14H,6,13H2,1-2H3.
What are the key properties of 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine?
2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine has a molecular weight of 302.16 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine is sourced from PubChem (CID 106182064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).