3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine

C15H20ClN — CID 3049690

IUPAC3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine
SMILESCCCN(CC#Cc1ccc(Cl)cc1)CCC
InChIInChI=1S/C15H20ClN/c1-3-11-17(12-4-2)13-5-6-14-7-9-15(16)10-8-14/h7-10H,3-4,11-13H2,1-2H3
InChIKeyJQHCWKBZZGWSEN-UHFFFAOYSA-N
MW249.79 g/mol
LogP3.81
Rot. Bonds5

About 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine

3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine (PubChem CID 3049690) has the molecular formula C15H20ClN and a molecular weight of 249.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine
PubChem CID3049690
Molecular FormulaC15H20ClN
Molecular Weight249.79 g/mol
Exact Mass249.13
IUPAC Name3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine
SMILESCCCN(CC#Cc1ccc(Cl)cc1)CCC
InChIInChI=1S/C15H20ClN/c1-3-11-17(12-4-2)13-5-6-14-7-9-15(16)10-8-14/h7-10H,3-4,11-13H2,1-2H3
InChIKeyJQHCWKBZZGWSEN-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.79
LogP ≤ 53.81
H-Bond Donors ≤ 50
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 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine?
The IUPAC name of 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine (CID 3049690) is 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine is CCCN(CC#Cc1ccc(Cl)cc1)CCC.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine?
The InChIKey is JQHCWKBZZGWSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-3-11-17(12-4-2)13-5-6-14-7-9-15(16)10-8-14/h7-10H,3-4,11-13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine?
3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine has a molecular weight of 249.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine is sourced from PubChem (CID 3049690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).