1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine

C13H15ClIN — CID 103216178

IUPAC1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN/c1-3-4-5-6-13(16-2)10-7-8-12(15)11(14)9-10/h1,7-9,13,16H,4-6H2,2H3
InChIKeyJHACCOLLHJKSBX-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.01
Rot. Bonds5

About 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine

1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine (PubChem CID 103216178) has the molecular formula C13H15ClIN and a molecular weight of 347.63 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
PubChem CID103216178
Molecular FormulaC13H15ClIN
Molecular Weight347.63 g/mol
Exact Mass346.99
IUPAC Name1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN/c1-3-4-5-6-13(16-2)10-7-8-12(15)11(14)9-10/h1,7-9,13,16H,4-6H2,2H3
InChIKeyJHACCOLLHJKSBX-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.01
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 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine 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

1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
CID 103214490
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 107995061
1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
CID 103216498
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
CID 105034072
1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105034185
1-(4-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859296
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634
1-(3-chloro-4-iodophenyl)-2-cyclopropyl-N-methylethanamine
CID 103215428
1-(3-chloro-4-iodophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 103215411
1-(3-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859533
1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine
CID 103215395
1-(3-chloro-4-iodophenyl)-N-ethyldecan-1-amine
CID 103214873

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine (CID 103216178) is 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine is C#CCCCC(NC)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine?
The InChIKey is JHACCOLLHJKSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN/c1-3-4-5-6-13(16-2)10-7-8-12(15)11(14)9-10/h1,7-9,13,16H,4-6H2,2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine?
1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine has a molecular weight of 347.63 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine is sourced from PubChem (CID 103216178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).