4-amino-1-propoxyhexan-2-one

C9H19NO2 — CID 116609105

IUPAC4-amino-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CC(N)CC
InChIInChI=1S/C9H19NO2/c1-3-5-12-7-9(11)6-8(10)4-2/h8H,3-7,10H2,1-2H3
InChIKeyVYBAXHWWAFJYLB-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.11
Rot. Bonds7

About 4-amino-1-propoxyhexan-2-one

4-amino-1-propoxyhexan-2-one (PubChem CID 116609105) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-amino-1-propoxyhexan-2-one.

Molecular Properties

Compound Name4-amino-1-propoxyhexan-2-one
PubChem CID116609105
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name4-amino-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CC(N)CC
InChIInChI=1S/C9H19NO2/c1-3-5-12-7-9(11)6-8(10)4-2/h8H,3-7,10H2,1-2H3
InChIKeyVYBAXHWWAFJYLB-UHFFFAOYSA-N
XLogP1.11
TPSA52.32 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 ≤ 51.11
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

4,5,5-trimethyl-1-propoxyhexan-2-one
CID 115783179
1-amino-3-propoxypropan-2-one
CID 116548438
1,4-diaminohexan-2-one
CID 151855121
2-bromobutyl 2-propoxyacetate
CID 164663854
4-amino-1-methoxyheptan-2-one
CID 116607814
1-(2-propoxyethoxy)butan-2-amine
CID 63685815
3-amino-N,N-bis(2-ethoxyethyl)pentanamide
CID 82966276
2-(2-methylpropoxy)ethyl 3-aminopentanoate
CID 106448091
5-ethyl-1-propoxyheptan-3-one
CID 105125394
N-(2-aminopropyl)-N-methyl-2-propoxyacetamide
CID 107941599
ethyl 2-chloro-3-oxo-4-propoxybutanoate
CID 137394703
3-ethoxy-1-propoxypentan-2-one
CID 116707576

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-propoxyhexan-2-one?
The IUPAC name of 4-amino-1-propoxyhexan-2-one (CID 116609105) is 4-amino-1-propoxyhexan-2-one.
What is the SMILES notation for 4-amino-1-propoxyhexan-2-one?
The canonical SMILES for 4-amino-1-propoxyhexan-2-one is CCCOCC(=O)CC(N)CC.
What is the InChIKey of 4-amino-1-propoxyhexan-2-one?
The InChIKey is VYBAXHWWAFJYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-12-7-9(11)6-8(10)4-2/h8H,3-7,10H2,1-2H3.
What are the key properties of 4-amino-1-propoxyhexan-2-one?
4-amino-1-propoxyhexan-2-one has a molecular weight of 173.26 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-propoxyhexan-2-one is sourced from PubChem (CID 116609105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).