1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one

C8H16N2O3 — CID 146489805

IUPAC1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one
SMILESCCC(=O)CNCOCC(=O)CN
InChIInChI=1S/C8H16N2O3/c1-2-7(11)4-10-6-13-5-8(12)3-9/h10H,2-6,9H2,1H3
InChIKeyFDQHLOVFHWWPOA-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.94
Rot. Bonds8

About 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one

1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one (PubChem CID 146489805) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one
PubChem CID146489805
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one
SMILESCCC(=O)CNCOCC(=O)CN
InChIInChI=1S/C8H16N2O3/c1-2-7(11)4-10-6-13-5-8(12)3-9/h10H,2-6,9H2,1H3
InChIKeyFDQHLOVFHWWPOA-UHFFFAOYSA-N
XLogP-0.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-propoxypropan-2-one
CID 116548438
2-(3-amino-2-oxopropoxy)-N-methylacetamide
CID 59513074
1-(2-aminoethoxy)butan-2-one
CID 116590811
3-oxo-4-(2-oxobutylamino)butanamide
CID 135274363
1-(hydroxymethoxy)butan-2-one
CID 57142779
(3-amino-2-oxopropyl) acetate
CID 22165502
2-(ethylaminomethoxy)acetic acid
CID 59628102
1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethylamino]butan-2-one
CID 176580900
3-(2-oxobutoxy)propyl 2-(methylamino)acetate
CID 59946828
3-oxopentanoyl 3-oxopentaneperoxoate
CID 175002587
1-(iodoamino)butan-2-one
CID 147536342
1-amino-3-[7-[(3-amino-2-oxopropyl)amino]heptylamino]propan-2-one
CID 15689284

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one?
The IUPAC name of 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one (CID 146489805) is 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one.
What is the SMILES notation for 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one?
The canonical SMILES for 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one is CCC(=O)CNCOCC(=O)CN.
What is the InChIKey of 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one?
The InChIKey is FDQHLOVFHWWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-2-7(11)4-10-6-13-5-8(12)3-9/h10H,2-6,9H2,1H3.
What are the key properties of 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one?
1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one has a molecular weight of 188.23 g/mol, XLogP of -0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-oxopropoxy)methylamino]butan-2-one is sourced from PubChem (CID 146489805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).