3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine

C10H14IN — CID 167092125

IUPAC3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine
SMILESC=C(N)C(C)(I)C1=CC(C)C=C1
InChIInChI=1S/C10H14IN/c1-7-4-5-9(6-7)10(3,11)8(2)12/h4-7H,2,12H2,1,3H3
InChIKeyVPEBQGARJABYEJ-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.78
Rot. Bonds2

About 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine

3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine (PubChem CID 167092125) has the molecular formula C10H14IN and a molecular weight of 275.13 g/mol. Its IUPAC name is 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine.

Molecular Properties

Compound Name3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine
PubChem CID167092125
Molecular FormulaC10H14IN
Molecular Weight275.13 g/mol
Exact Mass275.02
IUPAC Name3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine
SMILESC=C(N)C(C)(I)C1=CC(C)C=C1
InChIInChI=1S/C10H14IN/c1-7-4-5-9(6-7)10(3,11)8(2)12/h4-7H,2,12H2,1,3H3
InChIKeyVPEBQGARJABYEJ-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine 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 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine?
The IUPAC name of 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine (CID 167092125) is 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine.
What is the SMILES notation for 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine?
The canonical SMILES for 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine is C=C(N)C(C)(I)C1=CC(C)C=C1.
What is the InChIKey of 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine?
The InChIKey is VPEBQGARJABYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN/c1-7-4-5-9(6-7)10(3,11)8(2)12/h4-7H,2,12H2,1,3H3.
What are the key properties of 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine?
3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine has a molecular weight of 275.13 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3-(3-methylcyclopenta-1,4-dien-1-yl)but-1-en-2-amine is sourced from PubChem (CID 167092125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).