1-(octylamino)propan-2-one

C11H23NO — CID 156613169

IUPAC1-(octylamino)propan-2-one
SMILESCCCCCCCCNCC(C)=O
InChIInChI=1S/C11H23NO/c1-3-4-5-6-7-8-9-12-10-11(2)13/h12H,3-10H2,1-2H3
InChIKeyZOCQSQBIGQIAFW-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.53
Rot. Bonds9

About 1-(octylamino)propan-2-one

1-(octylamino)propan-2-one (PubChem CID 156613169) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 1-(octylamino)propan-2-one.

Molecular Properties

Compound Name1-(octylamino)propan-2-one
PubChem CID156613169
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name1-(octylamino)propan-2-one
SMILESCCCCCCCCNCC(C)=O
InChIInChI=1S/C11H23NO/c1-3-4-5-6-7-8-9-12-10-11(2)13/h12H,3-10H2,1-2H3
InChIKeyZOCQSQBIGQIAFW-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.53
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 1-(octylamino)propan-2-one?
The IUPAC name of 1-(octylamino)propan-2-one (CID 156613169) is 1-(octylamino)propan-2-one.
What is the SMILES notation for 1-(octylamino)propan-2-one?
The canonical SMILES for 1-(octylamino)propan-2-one is CCCCCCCCNCC(C)=O.
What is the InChIKey of 1-(octylamino)propan-2-one?
The InChIKey is ZOCQSQBIGQIAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-3-4-5-6-7-8-9-12-10-11(2)13/h12H,3-10H2,1-2H3.
What are the key properties of 1-(octylamino)propan-2-one?
1-(octylamino)propan-2-one has a molecular weight of 185.31 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octylamino)propan-2-one is sourced from PubChem (CID 156613169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).