N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine

C17H20ClN — CID 72793442

IUPACN-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine
SMILESCCCCN(CC)CC#CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN/c1-3-5-14-19(4-2)15-8-6-7-9-16-10-12-17(18)13-11-16/h10-13H,3-5,14-15H2,1-2H3
InChIKeyMWUIPCMAANJBDH-UHFFFAOYSA-N
MW273.81 g/mol
LogP3.82
Rot. Bonds5

About N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine

N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine (PubChem CID 72793442) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine.

Molecular Properties

Compound NameN-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine
PubChem CID72793442
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC NameN-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine
SMILESCCCCN(CC)CC#CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN/c1-3-5-14-19(4-2)15-8-6-7-9-16-10-12-17(18)13-11-16/h10-13H,3-5,14-15H2,1-2H3
InChIKeyMWUIPCMAANJBDH-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 53.82
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 N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine?
The IUPAC name of N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine (CID 72793442) is N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine.
What is the SMILES notation for N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine?
The canonical SMILES for N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine is CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine?
The InChIKey is MWUIPCMAANJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c1-3-5-14-19(4-2)15-8-6-7-9-16-10-12-17(18)13-11-16/h10-13H,3-5,14-15H2,1-2H3.
What are the key properties of N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine?
N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine has a molecular weight of 273.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-chlorophenyl)-N-ethylpenta-2,4-diyn-1-amine is sourced from PubChem (CID 72793442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).