1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one

C15H31N3O — CID 3229667

IUPAC1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one
SMILESCC(NCCCN(C)C)C(=O)N1CCCCCCC1
InChIInChI=1S/C15H31N3O/c1-14(16-10-9-11-17(2)3)15(19)18-12-7-5-4-6-8-13-18/h14,16H,4-13H2,1-3H3
InChIKeyZCOULDBNTPTGPS-UHFFFAOYSA-N
MW269.43 g/mol
LogP1.71
Rot. Bonds6

About 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one

1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one (PubChem CID 3229667) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one
PubChem CID3229667
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one
SMILESCC(NCCCN(C)C)C(=O)N1CCCCCCC1
InChIInChI=1S/C15H31N3O/c1-14(16-10-9-11-17(2)3)15(19)18-12-7-5-4-6-8-13-18/h14,16H,4-13H2,1-3H3
InChIKeyZCOULDBNTPTGPS-UHFFFAOYSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one?
The IUPAC name of 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one (CID 3229667) is 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one.
What is the SMILES notation for 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one?
The canonical SMILES for 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one is CC(NCCCN(C)C)C(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one?
The InChIKey is ZCOULDBNTPTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-14(16-10-9-11-17(2)3)15(19)18-12-7-5-4-6-8-13-18/h14,16H,4-13H2,1-3H3.
What are the key properties of 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one?
1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one has a molecular weight of 269.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[3-(dimethylamino)propylamino]propan-1-one is sourced from PubChem (CID 3229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).