2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one

C17H26ClNO — CID 44542656

IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one
SMILESCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H26ClNO/c1-5-6-7-11-15(19-17(2,3)4)16(20)13-9-8-10-14(18)12-13/h8-10,12,15,19H,5-7,11H2,1-4H3
InChIKeyOROOSQVGDDDAFY-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.86
Rot. Bonds7

About 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one

2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one (PubChem CID 44542656) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one
PubChem CID44542656
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one
SMILESCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H26ClNO/c1-5-6-7-11-15(19-17(2,3)4)16(20)13-9-8-10-14(18)12-13/h8-10,12,15,19H,5-7,11H2,1-4H3
InChIKeyOROOSQVGDDDAFY-UHFFFAOYSA-N
XLogP4.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one 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 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one (CID 44542656) is 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one is CCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one?
The InChIKey is OROOSQVGDDDAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-5-6-7-11-15(19-17(2,3)4)16(20)13-9-8-10-14(18)12-13/h8-10,12,15,19H,5-7,11H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one?
2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one has a molecular weight of 295.85 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3-chlorophenyl)heptan-1-one is sourced from PubChem (CID 44542656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).