5-[3-(methylamino)propoxy]pent-1-en-3-one

C9H17NO2 — CID 90191317

IUPAC5-[3-(methylamino)propoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCCCNC
InChIInChI=1S/C9H17NO2/c1-3-9(11)5-8-12-7-4-6-10-2/h3,10H,1,4-8H2,2H3
InChIKeyAUPCLCBTBDOVEU-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.76
Rot. Bonds8

About 5-[3-(methylamino)propoxy]pent-1-en-3-one

5-[3-(methylamino)propoxy]pent-1-en-3-one (PubChem CID 90191317) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-[3-(methylamino)propoxy]pent-1-en-3-one.

Molecular Properties

Compound Name5-[3-(methylamino)propoxy]pent-1-en-3-one
PubChem CID90191317
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name5-[3-(methylamino)propoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCCCNC
InChIInChI=1S/C9H17NO2/c1-3-9(11)5-8-12-7-4-6-10-2/h3,10H,1,4-8H2,2H3
InChIKeyAUPCLCBTBDOVEU-UHFFFAOYSA-N
XLogP0.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 142398269
3-[11-(methylamino)undecoxy]propanoic acid
CID 118279821
N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
CID 130306231
2-methyl-5-[2-[2-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 90191283
5-(2-methylpropoxy)pent-1-en-3-one
CID 161282003
6-(2-oxobut-3-enoxy)hex-1-en-3-one
CID 147998253
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
1-ethyl-3-[3-[3-(methylamino)propoxy]propyl]urea
CID 22381303
ethane;2-methyl-N-[3-[3-(methylamino)propoxy]propyl]propanamide
CID 156795155
N-methyl-4-prop-2-enoxybutan-1-amine
CID 62442443
ethane;3-[3-(2-methoxyethoxy)propoxy]-N-methylpropan-1-amine
CID 176551886

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)propoxy]pent-1-en-3-one?
The IUPAC name of 5-[3-(methylamino)propoxy]pent-1-en-3-one (CID 90191317) is 5-[3-(methylamino)propoxy]pent-1-en-3-one.
What is the SMILES notation for 5-[3-(methylamino)propoxy]pent-1-en-3-one?
The canonical SMILES for 5-[3-(methylamino)propoxy]pent-1-en-3-one is C=CC(=O)CCOCCCNC.
What is the InChIKey of 5-[3-(methylamino)propoxy]pent-1-en-3-one?
The InChIKey is AUPCLCBTBDOVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-9(11)5-8-12-7-4-6-10-2/h3,10H,1,4-8H2,2H3.
What are the key properties of 5-[3-(methylamino)propoxy]pent-1-en-3-one?
5-[3-(methylamino)propoxy]pent-1-en-3-one has a molecular weight of 171.24 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)propoxy]pent-1-en-3-one is sourced from PubChem (CID 90191317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).