3-amino-1-propoxyhexan-2-one

C9H19NO2 — CID 116554682

IUPAC3-amino-1-propoxyhexan-2-one
SMILESCCCOCC(=O)C(N)CCC
InChIInChI=1S/C9H19NO2/c1-3-5-8(10)9(11)7-12-6-4-2/h8H,3-7,10H2,1-2H3
InChIKeyLAASWXIIEMSZPX-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.11
Rot. Bonds7

About 3-amino-1-propoxyhexan-2-one

3-amino-1-propoxyhexan-2-one (PubChem CID 116554682) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-amino-1-propoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-propoxyhexan-2-one
PubChem CID116554682
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-amino-1-propoxyhexan-2-one
SMILESCCCOCC(=O)C(N)CCC
InChIInChI=1S/C9H19NO2/c1-3-5-8(10)9(11)7-12-6-4-2/h8H,3-7,10H2,1-2H3
InChIKeyLAASWXIIEMSZPX-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

l-Leucinylmethoxymethane
CID 129844194
(3-Amino-2-oxohexyl) hypofluorite
CID 143315142
(3S)-3-amino-1-ethoxy-5-methylhexan-2-one
CID 57042231
1-Methoxy-3-(propylamino)hexan-2-one
CID 59873058
3-Amino-1-methoxyhexan-2-one
CID 82417772
3-Amino-5-(2-oxopropoxy)pentan-2-one
CID 89792707
1-Methoxy-3-(methoxyamino)hexan-2-one
CID 91113874
3-Amino-6-(2-oxopropoxy)hexan-2-one
CID 91129175
1-Methoxy-3-(propylamino)hexan-2-one;propan-1-amine
CID 91209575
(3-Amino-4-oxohexyl) 2-oxopropanoate
CID 118458078
1-Amino-3-hexoxybutan-2-one
CID 135326080
Butyl 3-amino-2-oxopentanoate
CID 141214207

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-propoxyhexan-2-one?
The IUPAC name of 3-amino-1-propoxyhexan-2-one (CID 116554682) is 3-amino-1-propoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-propoxyhexan-2-one?
The canonical SMILES for 3-amino-1-propoxyhexan-2-one is CCCOCC(=O)C(N)CCC.
What is the InChIKey of 3-amino-1-propoxyhexan-2-one?
The InChIKey is LAASWXIIEMSZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-8(10)9(11)7-12-6-4-2/h8H,3-7,10H2,1-2H3.
What are the key properties of 3-amino-1-propoxyhexan-2-one?
3-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 3-amino-1-propoxyhexan-2-one is sourced from PubChem (CID 116554682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).