1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine

C11H11ClIN — CID 103214490

IUPAC1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C11H11ClIN/c1-3-4-11(14-2)8-5-6-10(13)9(12)7-8/h1,5-7,11,14H,4H2,2H3
InChIKeyRFRLPFHRQVDDIO-UHFFFAOYSA-N
MW319.57 g/mol
LogP3.23
Rot. Bonds3

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

1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine (PubChem CID 103214490) has the molecular formula C11H11ClIN and a molecular weight of 319.57 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
PubChem CID103214490
Molecular FormulaC11H11ClIN
Molecular Weight319.57 g/mol
Exact Mass318.96
IUPAC Name1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C11H11ClIN/c1-3-4-11(14-2)8-5-6-10(13)9(12)7-8/h1,5-7,11,14H,4H2,2H3
InChIKeyRFRLPFHRQVDDIO-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.57
LogP ≤ 53.23
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-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
CID 103216178
1-(3-chloro-4-iodophenyl)-2-cyclopropyl-N-methylethanamine
CID 103215428
1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
CID 103216498
1-(3-chloro-4-iodophenyl)-2-cyclobutyl-N-methylethanamine
CID 103215395
2-(2-chloro-6-fluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214727
1-(3-chloro-4-iodophenyl)-2-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106866324
1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
CID 114977657
1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 103214976
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 103214822
1-(2-chlorophenyl)-N-methylbut-3-yn-1-amine
CID 62233713
1-(3-chloro-4-iodophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 103215411

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine (CID 103214490) is 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine is C#CCC(NC)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is RFRLPFHRQVDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN/c1-3-4-11(14-2)8-5-6-10(13)9(12)7-8/h1,5-7,11,14H,4H2,2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine?
1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 319.57 g/mol, XLogP of 3.23, 3 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-methylbut-3-yn-1-amine is sourced from PubChem (CID 103214490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).