1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one

C15H17ClN2O — CID 81274544

IUPAC1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
SMILESNCC#Cc1cc(Cl)ccc1N1CCCCCC1=O
InChIInChI=1S/C15H17ClN2O/c16-13-7-8-14(12(11-13)5-4-9-17)18-10-3-1-2-6-15(18)19/h7-8,11H,1-3,6,9-10,17H2
InChIKeyHAZQAXIEAUMKSV-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.56
Rot. Bonds1

About 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one

1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one (PubChem CID 81274544) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
PubChem CID81274544
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
SMILESNCC#Cc1cc(Cl)ccc1N1CCCCCC1=O
InChIInChI=1S/C15H17ClN2O/c16-13-7-8-14(12(11-13)5-4-9-17)18-10-3-1-2-6-15(18)19/h7-8,11H,1-3,6,9-10,17H2
InChIKeyHAZQAXIEAUMKSV-UHFFFAOYSA-N
XLogP2.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one?
The IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one (CID 81274544) is 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one.
What is the SMILES notation for 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one?
The canonical SMILES for 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one is NCC#Cc1cc(Cl)ccc1N1CCCCCC1=O.
What is the InChIKey of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one?
The InChIKey is HAZQAXIEAUMKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-13-7-8-14(12(11-13)5-4-9-17)18-10-3-1-2-6-15(18)19/h7-8,11H,1-3,6,9-10,17H2.
What are the key properties of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one?
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one has a molecular weight of 276.77 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one is sourced from PubChem (CID 81274544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).