3-aminopentan-2-one;methane;pentan-3-imine

C12H30N2O — CID 162124306

IUPAC3-aminopentan-2-one;methane;pentan-3-imine
SMILESC.C.CCC(N)C(C)=O.[H]N=C(CC)CC
InChIInChI=1S/C5H11NO.C5H11N.2CH4/c1-3-5(6)4(2)7;1-3-5(6)4-2;;/h5H,3,6H2,1-2H3;6H,3-4H2,1-2H3;2*1H4
InChIKeyZHVAOCAGKWVJHI-UHFFFAOYSA-N
MW218.38 g/mol
LogP3.41
Rot. Bonds4

About 3-aminopentan-2-one;methane;pentan-3-imine

3-aminopentan-2-one;methane;pentan-3-imine (PubChem CID 162124306) has the molecular formula C12H30N2O and a molecular weight of 218.38 g/mol. Its IUPAC name is 3-aminopentan-2-one;methane;pentan-3-imine.

Molecular Properties

Compound Name3-aminopentan-2-one;methane;pentan-3-imine
PubChem CID162124306
Molecular FormulaC12H30N2O
Molecular Weight218.38 g/mol
Exact Mass218.24
IUPAC Name3-aminopentan-2-one;methane;pentan-3-imine
SMILESC.C.CCC(N)C(C)=O.[H]N=C(CC)CC
InChIInChI=1S/C5H11NO.C5H11N.2CH4/c1-3-5(6)4(2)7;1-3-5(6)4-2;;/h5H,3,6H2,1-2H3;6H,3-4H2,1-2H3;2*1H4
InChIKeyZHVAOCAGKWVJHI-UHFFFAOYSA-N
XLogP3.41
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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aluminum 2-aminobutanoic acid
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(3R)-3-aminoheptane-2,5-dione
CID 157124748
(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
CID 160601879
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
2-aminobutanoic acid;2-methylprop-2-enoic acid
CID 161129910
(3R)-3-amino-5-(diethylamino)pentan-2-one
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2-aminobutanamide;hydrochloride
CID 14333659

Frequently Asked Questions

What is the IUPAC name of 3-aminopentan-2-one;methane;pentan-3-imine?
The IUPAC name of 3-aminopentan-2-one;methane;pentan-3-imine (CID 162124306) is 3-aminopentan-2-one;methane;pentan-3-imine.
What is the SMILES notation for 3-aminopentan-2-one;methane;pentan-3-imine?
The canonical SMILES for 3-aminopentan-2-one;methane;pentan-3-imine is C.C.CCC(N)C(C)=O.[H]N=C(CC)CC.
What is the InChIKey of 3-aminopentan-2-one;methane;pentan-3-imine?
The InChIKey is ZHVAOCAGKWVJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C5H11N.2CH4/c1-3-5(6)4(2)7;1-3-5(6)4-2;;/h5H,3,6H2,1-2H3;6H,3-4H2,1-2H3;2*1H4.
What are the key properties of 3-aminopentan-2-one;methane;pentan-3-imine?
3-aminopentan-2-one;methane;pentan-3-imine has a molecular weight of 218.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopentan-2-one;methane;pentan-3-imine is sourced from PubChem (CID 162124306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).