1-[4-(methylamino)butoxy]propan-2-one

C8H17NO2 — CID 155218362

IUPAC1-[4-(methylamino)butoxy]propan-2-one
SMILESCNCCCCOCC(C)=O
InChIInChI=1S/C8H17NO2/c1-8(10)7-11-6-4-3-5-9-2/h9H,3-7H2,1-2H3
InChIKeyYXUXXDRDPBQQPU-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.59
Rot. Bonds7

About 1-[4-(methylamino)butoxy]propan-2-one

1-[4-(methylamino)butoxy]propan-2-one (PubChem CID 155218362) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-[4-(methylamino)butoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(methylamino)butoxy]propan-2-one
PubChem CID155218362
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name1-[4-(methylamino)butoxy]propan-2-one
SMILESCNCCCCOCC(C)=O
InChIInChI=1S/C8H17NO2/c1-8(10)7-11-6-4-3-5-9-2/h9H,3-7H2,1-2H3
InChIKeyYXUXXDRDPBQQPU-UHFFFAOYSA-N
XLogP0.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.59
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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Related Compounds

ethane;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 155740359
1-hexadecoxypropan-2-one
CID 15701879
1-(10-methylundecoxy)propan-2-one
CID 171604608
ethane;2-methoxy-N-[3-[4-(methylamino)butoxy]propyl]acetamide
CID 176551860
ethane;N-[5-[5-(2-oxopropoxy)pentoxy]pentyl]butanamide
CID 156794458
3-[11-(methylamino)undecoxy]propanoic acid
CID 118279821
2-[2-[2-(methylamino)ethoxy]ethoxy]-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
CID 59533808
ethane;7-(methylamino)heptan-2-one
CID 176694896
1-[3-[2-(ethylamino)ethoxy]propoxy]propan-2-one
CID 142364697
N-[2-(2-oxopropoxy)ethyl]acetamide
CID 144871697
N-methyl-2-[2-(2-oxopropoxy)ethoxy]acetamide
CID 59773137
2-methyl-N-[5-[5-(methylamino)pentoxy]pentyl]propanamide
CID 156794993

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)butoxy]propan-2-one?
The IUPAC name of 1-[4-(methylamino)butoxy]propan-2-one (CID 155218362) is 1-[4-(methylamino)butoxy]propan-2-one.
What is the SMILES notation for 1-[4-(methylamino)butoxy]propan-2-one?
The canonical SMILES for 1-[4-(methylamino)butoxy]propan-2-one is CNCCCCOCC(C)=O.
What is the InChIKey of 1-[4-(methylamino)butoxy]propan-2-one?
The InChIKey is YXUXXDRDPBQQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-8(10)7-11-6-4-3-5-9-2/h9H,3-7H2,1-2H3.
What are the key properties of 1-[4-(methylamino)butoxy]propan-2-one?
1-[4-(methylamino)butoxy]propan-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)butoxy]propan-2-one is sourced from PubChem (CID 155218362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).