1-methoxy-5-(propan-2-ylamino)pentan-2-one

C9H19NO2 — CID 116558145

IUPAC1-methoxy-5-(propan-2-ylamino)pentan-2-one
SMILESCOCC(=O)CCCNC(C)C
InChIInChI=1S/C9H19NO2/c1-8(2)10-6-4-5-9(11)7-12-3/h8,10H,4-7H2,1-3H3
InChIKeyBNNSHNJEIGCWGD-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.98
Rot. Bonds7

About 1-methoxy-5-(propan-2-ylamino)pentan-2-one

1-methoxy-5-(propan-2-ylamino)pentan-2-one (PubChem CID 116558145) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-methoxy-5-(propan-2-ylamino)pentan-2-one.

Molecular Properties

Compound Name1-methoxy-5-(propan-2-ylamino)pentan-2-one
PubChem CID116558145
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name1-methoxy-5-(propan-2-ylamino)pentan-2-one
SMILESCOCC(=O)CCCNC(C)C
InChIInChI=1S/C9H19NO2/c1-8(2)10-6-4-5-9(11)7-12-3/h8,10H,4-7H2,1-3H3
InChIKeyBNNSHNJEIGCWGD-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.98
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

7-(propan-2-ylamino)hept-1-en-4-one
CID 116558076
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one
CID 106736244
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
1-(propan-2-ylamino)heptan-3-one
CID 116556374
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate
CID 60850980
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
1-methoxydecan-2-one
CID 10352423
methyl 3-[3-(propan-2-ylamino)propoxy]propanoate
CID 106939689
2-methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170
6-methoxy-5-oxo-N-[3-oxo-3-(4-oxopentylamino)propyl]hexanamide
CID 59567294

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-(propan-2-ylamino)pentan-2-one?
The IUPAC name of 1-methoxy-5-(propan-2-ylamino)pentan-2-one (CID 116558145) is 1-methoxy-5-(propan-2-ylamino)pentan-2-one.
What is the SMILES notation for 1-methoxy-5-(propan-2-ylamino)pentan-2-one?
The canonical SMILES for 1-methoxy-5-(propan-2-ylamino)pentan-2-one is COCC(=O)CCCNC(C)C.
What is the InChIKey of 1-methoxy-5-(propan-2-ylamino)pentan-2-one?
The InChIKey is BNNSHNJEIGCWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-8(2)10-6-4-5-9(11)7-12-3/h8,10H,4-7H2,1-3H3.
What are the key properties of 1-methoxy-5-(propan-2-ylamino)pentan-2-one?
1-methoxy-5-(propan-2-ylamino)pentan-2-one has a molecular weight of 173.26 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-(propan-2-ylamino)pentan-2-one is sourced from PubChem (CID 116558145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).