N-but-3-yn-2-yl-3-iodo-4-methylaniline

C11H12IN — CID 130498087

IUPACN-but-3-yn-2-yl-3-iodo-4-methylaniline
SMILESC#CC(C)Nc1ccc(C)c(I)c1
InChIInChI=1S/C11H12IN/c1-4-9(3)13-10-6-5-8(2)11(12)7-10/h1,5-7,9,13H,2-3H3
InChIKeyZUDBFLNLCZQTAX-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.03
Rot. Bonds2

About N-but-3-yn-2-yl-3-iodo-4-methylaniline

N-but-3-yn-2-yl-3-iodo-4-methylaniline (PubChem CID 130498087) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3-iodo-4-methylaniline
PubChem CID130498087
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC NameN-but-3-yn-2-yl-3-iodo-4-methylaniline
SMILESC#CC(C)Nc1ccc(C)c(I)c1
InChIInChI=1S/C11H12IN/c1-4-9(3)13-10-6-5-8(2)11(12)7-10/h1,5-7,9,13H,2-3H3
InChIKeyZUDBFLNLCZQTAX-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
CID 130574019
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107705679
N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
CID 115917176
3-iodo-N-(4-methoxy-4-methylpentan-2-yl)-4-methylaniline
CID 43716067
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972545
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917182
2-(3-iodo-4-methylanilino)-N-(2-methylpropyl)propanamide
CID 113219253
N-but-3-yn-2-yl-2,6-dimethylaniline
CID 13071317
3-(3-iodo-4-methylanilino)-2-methylpropan-1-ol
CID 130498102
3-iodo-N-(2-methoxypropyl)-4-methylaniline
CID 126975577

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3-iodo-4-methylaniline?
The IUPAC name of N-but-3-yn-2-yl-3-iodo-4-methylaniline (CID 130498087) is N-but-3-yn-2-yl-3-iodo-4-methylaniline.
What is the SMILES notation for N-but-3-yn-2-yl-3-iodo-4-methylaniline?
The canonical SMILES for N-but-3-yn-2-yl-3-iodo-4-methylaniline is C#CC(C)Nc1ccc(C)c(I)c1.
What is the InChIKey of N-but-3-yn-2-yl-3-iodo-4-methylaniline?
The InChIKey is ZUDBFLNLCZQTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN/c1-4-9(3)13-10-6-5-8(2)11(12)7-10/h1,5-7,9,13H,2-3H3.
What are the key properties of N-but-3-yn-2-yl-3-iodo-4-methylaniline?
N-but-3-yn-2-yl-3-iodo-4-methylaniline has a molecular weight of 285.13 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3-iodo-4-methylaniline is sourced from PubChem (CID 130498087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).