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

C13H16IN — CID 105034072

IUPAC1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1cccc(I)c1
InChIInChI=1S/C13H16IN/c1-3-4-5-9-13(15-2)11-7-6-8-12(14)10-11/h1,6-8,10,13,15H,4-5,9H2,2H3
InChIKeyAOYWEHHCCXTJEB-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.36
Rot. Bonds5

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

1-(3-iodophenyl)-N-methylhex-5-yn-1-amine (PubChem CID 105034072) has the molecular formula C13H16IN and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
PubChem CID105034072
Molecular FormulaC13H16IN
Molecular Weight313.18 g/mol
Exact Mass313.03
IUPAC Name1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1cccc(I)c1
InChIInChI=1S/C13H16IN/c1-3-4-5-9-13(15-2)11-7-6-8-12(14)10-11/h1,6-8,10,13,15H,4-5,9H2,2H3
InChIKeyAOYWEHHCCXTJEB-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.36
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'}

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Related Compounds

1-(3-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859533
1-(3-iodophenyl)-N,5-dimethylhexan-1-amine
CID 105028957
1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
CID 103216178
1-(4-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859296
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 107995061
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634
1-(5-bromothiophen-3-yl)-N-methylhex-5-yn-1-amine
CID 105179686
N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
CID 112749243
1-(3-iodophenyl)-N,3-dimethylpentan-1-amine
CID 115846380
1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105034185
N-ethyl-1-(3-iodophenyl)hexan-1-amine
CID 115837554
N-methyl-1-(2,4,6-trimethylphenyl)hex-5-yn-1-amine
CID 105033708

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine?
The IUPAC name of 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine (CID 105034072) is 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine.
What is the SMILES notation for 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine?
The canonical SMILES for 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine is C#CCCCC(NC)c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine?
The InChIKey is AOYWEHHCCXTJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN/c1-3-4-5-9-13(15-2)11-7-6-8-12(14)10-11/h1,6-8,10,13,15H,4-5,9H2,2H3.
What are the key properties of 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine?
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine has a molecular weight of 313.18 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-N-methylhex-5-yn-1-amine is sourced from PubChem (CID 105034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).