1-iodopropane;2-prop-1-en-2-ylaniline

C12H18IN — CID 159191806

IUPAC1-iodopropane;2-prop-1-en-2-ylaniline
SMILESC=C(C)c1ccccc1N.CCCI
InChIInChI=1S/C9H11N.C3H7I/c1-7(2)8-5-3-4-6-9(8)10;1-2-3-4/h3-6H,1,10H2,2H3;2-3H2,1H3
InChIKeyKOEIAFRFBBGJHY-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.13
Rot. Bonds2

About 1-iodopropane;2-prop-1-en-2-ylaniline

1-iodopropane;2-prop-1-en-2-ylaniline (PubChem CID 159191806) has the molecular formula C12H18IN and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-iodopropane;2-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name1-iodopropane;2-prop-1-en-2-ylaniline
PubChem CID159191806
Molecular FormulaC12H18IN
Molecular Weight303.19 g/mol
Exact Mass303.05
IUPAC Name1-iodopropane;2-prop-1-en-2-ylaniline
SMILESC=C(C)c1ccccc1N.CCCI
InChIInChI=1S/C9H11N.C3H7I/c1-7(2)8-5-3-4-6-9(8)10;1-2-3-4/h3-6H,1,10H2,2H3;2-3H2,1H3
InChIKeyKOEIAFRFBBGJHY-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-iodopropane;2-prop-1-en-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iodopropane;2-prop-1-en-2-ylaniline?
The IUPAC name of 1-iodopropane;2-prop-1-en-2-ylaniline (CID 159191806) is 1-iodopropane;2-prop-1-en-2-ylaniline.
What is the SMILES notation for 1-iodopropane;2-prop-1-en-2-ylaniline?
The canonical SMILES for 1-iodopropane;2-prop-1-en-2-ylaniline is C=C(C)c1ccccc1N.CCCI.
What is the InChIKey of 1-iodopropane;2-prop-1-en-2-ylaniline?
The InChIKey is KOEIAFRFBBGJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C3H7I/c1-7(2)8-5-3-4-6-9(8)10;1-2-3-4/h3-6H,1,10H2,2H3;2-3H2,1H3.
What are the key properties of 1-iodopropane;2-prop-1-en-2-ylaniline?
1-iodopropane;2-prop-1-en-2-ylaniline has a molecular weight of 303.19 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopropane;2-prop-1-en-2-ylaniline is sourced from PubChem (CID 159191806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).