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

C18H28ClNO — CID 44543268

IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one
SMILESCCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-5-6-7-8-12-16(20-18(2,3)4)17(21)14-10-9-11-15(19)13-14/h9-11,13,16,20H,5-8,12H2,1-4H3
InChIKeyHHZNTCLXZVSLGW-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.25
Rot. Bonds8

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

2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one (PubChem CID 44543268) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one
PubChem CID44543268
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one
SMILESCCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-5-6-7-8-12-16(20-18(2,3)4)17(21)14-10-9-11-15(19)13-14/h9-11,13,16,20H,5-8,12H2,1-4H3
InChIKeyHHZNTCLXZVSLGW-UHFFFAOYSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one (CID 44543268) is 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one is CCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one?
The InChIKey is HHZNTCLXZVSLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-5-6-7-8-12-16(20-18(2,3)4)17(21)14-10-9-11-15(19)13-14/h9-11,13,16,20H,5-8,12H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one?
2-(tert-butylamino)-1-(3-chlorophenyl)octan-1-one has a molecular weight of 309.88 g/mol, XLogP of 5.25, 8 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)octan-1-one is sourced from PubChem (CID 44543268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).