4-iodo-N-pent-3-ynylaniline

C11H12IN — CID 104806192

IUPAC4-iodo-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccc(I)cc1
InChIInChI=1S/C11H12IN/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,13H,4,9H2,1H3
InChIKeyKXRYMSVSCASIBN-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.12
Rot. Bonds3

About 4-iodo-N-pent-3-ynylaniline

4-iodo-N-pent-3-ynylaniline (PubChem CID 104806192) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is 4-iodo-N-pent-3-ynylaniline.

Molecular Properties

Compound Name4-iodo-N-pent-3-ynylaniline
PubChem CID104806192
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC Name4-iodo-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccc(I)cc1
InChIInChI=1S/C11H12IN/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,13H,4,9H2,1H3
InChIKeyKXRYMSVSCASIBN-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-iodo-N-pent-3-ynylaniline with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-N-pent-3-ynylaniline
CID 104744056
N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104744129
N-cyclopropyl-4-(pent-3-ynylamino)benzenesulfonamide
CID 116644409
N,N'-bis(4-iodophenyl)methanediamine
CID 102159523
3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
CID 104807429
N-pent-3-ynyl-9H-fluoren-2-amine
CID 104805976
6-fluoro-N-pent-3-ynylpyridin-2-amine
CID 106196296
4-iodo-N-(2-propan-2-yloxyethyl)aniline
CID 60679190
2-ethyl-N-pent-3-ynylaniline
CID 104744087
1-(4-iodophenyl)hex-4-yn-1-one
CID 115801652
3-(4-iodoanilino)propanoic acid
CID 28976553
2,4,6-trichloro-N-pent-3-ynylaniline
CID 104806201

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-pent-3-ynylaniline?
The IUPAC name of 4-iodo-N-pent-3-ynylaniline (CID 104806192) is 4-iodo-N-pent-3-ynylaniline.
What is the SMILES notation for 4-iodo-N-pent-3-ynylaniline?
The canonical SMILES for 4-iodo-N-pent-3-ynylaniline is CC#CCCNc1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-pent-3-ynylaniline?
The InChIKey is KXRYMSVSCASIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,13H,4,9H2,1H3.
What are the key properties of 4-iodo-N-pent-3-ynylaniline?
4-iodo-N-pent-3-ynylaniline has a molecular weight of 285.13 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-pent-3-ynylaniline is sourced from PubChem (CID 104806192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).