N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine

C20H30ClN — CID 72793385

IUPACN-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-7,9-10,12,17-18H2,1-2H3
InChIKeyRCOGVNCOSVMVBW-UHFFFAOYSA-N
MW319.92 g/mol
LogP5.57
Rot. Bonds10

About N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine

N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine (PubChem CID 72793385) has the molecular formula C20H30ClN and a molecular weight of 319.92 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine
PubChem CID72793385
Molecular FormulaC20H30ClN
Molecular Weight319.92 g/mol
Exact Mass319.21
IUPAC NameN-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-7,9-10,12,17-18H2,1-2H3
InChIKeyRCOGVNCOSVMVBW-UHFFFAOYSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine?
The IUPAC name of N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine (CID 72793385) is N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine.
What is the SMILES notation for N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine?
The canonical SMILES for N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine is CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine?
The InChIKey is RCOGVNCOSVMVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-7,9-10,12,17-18H2,1-2H3.
What are the key properties of N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine?
N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine has a molecular weight of 319.92 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)pent-2-ynyl]-N-ethylheptan-1-amine is sourced from PubChem (CID 72793385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).