1-(4-iodophenyl)pent-3-yn-1-amine

C11H12IN — CID 115819140

IUPAC1-(4-iodophenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1ccc(I)cc1
InChIInChI=1S/C11H12IN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,4,13H2,1H3
InChIKeyZOPTUSIWROQOJS-UHFFFAOYSA-N
MW285.13 g/mol
LogP2.70
Rot. Bonds2

About 1-(4-iodophenyl)pent-3-yn-1-amine

1-(4-iodophenyl)pent-3-yn-1-amine (PubChem CID 115819140) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is 1-(4-iodophenyl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-iodophenyl)pent-3-yn-1-amine
PubChem CID115819140
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC Name1-(4-iodophenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1ccc(I)cc1
InChIInChI=1S/C11H12IN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,4,13H2,1H3
InChIKeyZOPTUSIWROQOJS-UHFFFAOYSA-N
XLogP2.70
TPSA26.02 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 ≤ 52.70
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

1-pyridin-4-ylpent-3-yn-1-amine
CID 62311977
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
1-(3,5-dimethylphenyl)pent-3-yn-1-amine
CID 115819144
1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
CID 63093128
1-pyrimidin-5-ylpent-3-yn-1-amine
CID 102923310
(1R)-1-(4-iodophenyl)ethane-1,2-diamine;hydrochloride
CID 171222425
(1R)-1-(4-iodophenyl)-4-methylpentan-1-amine
CID 171202898
1,2-bis(4-iodophenyl)ethanamine
CID 115863933
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
1-(4-iodophenyl)-4,4-dimethylpentan-1-amine
CID 112630998
(1R)-1-(4-iodophenyl)-3-methylbut-3-en-1-amine
CID 130815078
(1R)-1-(4-iodophenyl)ethanamine
CID 15930770

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)pent-3-yn-1-amine?
The IUPAC name of 1-(4-iodophenyl)pent-3-yn-1-amine (CID 115819140) is 1-(4-iodophenyl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(4-iodophenyl)pent-3-yn-1-amine?
The canonical SMILES for 1-(4-iodophenyl)pent-3-yn-1-amine is CC#CCC(N)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)pent-3-yn-1-amine?
The InChIKey is ZOPTUSIWROQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,4,13H2,1H3.
What are the key properties of 1-(4-iodophenyl)pent-3-yn-1-amine?
1-(4-iodophenyl)pent-3-yn-1-amine has a molecular weight of 285.13 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)pent-3-yn-1-amine is sourced from PubChem (CID 115819140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).