4-[propyl-[3-(propylamino)propyl]amino]butan-2-one

C13H28N2O — CID 118673927

IUPAC4-[propyl-[3-(propylamino)propyl]amino]butan-2-one
SMILESCCCNCCCN(CCC)CCC(C)=O
InChIInChI=1S/C13H28N2O/c1-4-8-14-9-6-11-15(10-5-2)12-7-13(3)16/h14H,4-12H2,1-3H3
InChIKeySHVHOJVEXLMUSL-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.07
Rot. Bonds11

About 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one

4-[propyl-[3-(propylamino)propyl]amino]butan-2-one (PubChem CID 118673927) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one.

Molecular Properties

Compound Name4-[propyl-[3-(propylamino)propyl]amino]butan-2-one
PubChem CID118673927
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name4-[propyl-[3-(propylamino)propyl]amino]butan-2-one
SMILESCCCNCCCN(CCC)CCC(C)=O
InChIInChI=1S/C13H28N2O/c1-4-8-14-9-6-11-15(10-5-2)12-7-13(3)16/h14H,4-12H2,1-3H3
InChIKeySHVHOJVEXLMUSL-UHFFFAOYSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[propyl-[3-(propylamino)propyl]amino]ethanol
CID 61424800
3-[3-oxobutyl(propyl)amino]-N-propylpropanamide
CID 118297775
3-[3-acetamidopropyl(propyl)amino]propanoic acid
CID 82328102
N-ethyl-N',N'-dipropylpropane-1,3-diamine
CID 19755940
5-[ethyl(propyl)amino]pentan-2-one
CID 43792941
N',N'-bis(2-aminoethyl)-N-propylpropane-1,3-diamine
CID 20586475
2-[2-hydroxyethyl(propyl)amino]ethanol;3-(3-hydroxypropylamino)propan-1-ol
CID 87517787
4-[2-[2-[bis(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]butan-2-one
CID 168813653
N'-[2-(dimethylamino)ethyl]-N,N'-dipropylbutane-1,4-diamine
CID 62436376
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
6-[ethyl(propyl)amino]hexan-2-one
CID 43792940
2-[ethyl-[3-(propylamino)propyl]amino]ethanol
CID 61387164

Frequently Asked Questions

What is the IUPAC name of 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one?
The IUPAC name of 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one (CID 118673927) is 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one.
What is the SMILES notation for 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one?
The canonical SMILES for 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one is CCCNCCCN(CCC)CCC(C)=O.
What is the InChIKey of 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one?
The InChIKey is SHVHOJVEXLMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-8-14-9-6-11-15(10-5-2)12-7-13(3)16/h14H,4-12H2,1-3H3.
What are the key properties of 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one?
4-[propyl-[3-(propylamino)propyl]amino]butan-2-one has a molecular weight of 228.38 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl-[3-(propylamino)propyl]amino]butan-2-one is sourced from PubChem (CID 118673927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).