4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine

C11H12ClN — CID 15679596

IUPAC4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
SMILESCC(C)(N)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6H,13H2,1-2H3
InChIKeyKJCVDZJTOCZZEG-UHFFFAOYSA-N
MW193.68 g/mol
LogP2.43
Rot. Bonds

About 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine

4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine (PubChem CID 15679596) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
PubChem CID15679596
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
SMILESCC(C)(N)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6H,13H2,1-2H3
InChIKeyKJCVDZJTOCZZEG-UHFFFAOYSA-N
XLogP2.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine (CID 15679596) is 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine is CC(C)(N)C#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine?
The InChIKey is KJCVDZJTOCZZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6H,13H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine?
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine has a molecular weight of 193.68 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 15679596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).