2-(4-aminobutylamino)-2-methylpentan-3-one

C10H22N2O — CID 54510867

IUPAC2-(4-aminobutylamino)-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)NCCCCN
InChIInChI=1S/C10H22N2O/c1-4-9(13)10(2,3)12-8-6-5-7-11/h12H,4-8,11H2,1-3H3
InChIKeyYJAGTSWTUGSTDS-UHFFFAOYSA-N
MW186.30 g/mol
LogP1.07
Rot. Bonds7

About 2-(4-aminobutylamino)-2-methylpentan-3-one

2-(4-aminobutylamino)-2-methylpentan-3-one (PubChem CID 54510867) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-2-methylpentan-3-one.

Molecular Properties

Compound Name2-(4-aminobutylamino)-2-methylpentan-3-one
PubChem CID54510867
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name2-(4-aminobutylamino)-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)NCCCCN
InChIInChI=1S/C10H22N2O/c1-4-9(13)10(2,3)12-8-6-5-7-11/h12H,4-8,11H2,1-3H3
InChIKeyYJAGTSWTUGSTDS-UHFFFAOYSA-N
XLogP1.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-2-methylpentan-3-one?
The IUPAC name of 2-(4-aminobutylamino)-2-methylpentan-3-one (CID 54510867) is 2-(4-aminobutylamino)-2-methylpentan-3-one.
What is the SMILES notation for 2-(4-aminobutylamino)-2-methylpentan-3-one?
The canonical SMILES for 2-(4-aminobutylamino)-2-methylpentan-3-one is CCC(=O)C(C)(C)NCCCCN.
What is the InChIKey of 2-(4-aminobutylamino)-2-methylpentan-3-one?
The InChIKey is YJAGTSWTUGSTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-4-9(13)10(2,3)12-8-6-5-7-11/h12H,4-8,11H2,1-3H3.
What are the key properties of 2-(4-aminobutylamino)-2-methylpentan-3-one?
2-(4-aminobutylamino)-2-methylpentan-3-one has a molecular weight of 186.30 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-2-methylpentan-3-one is sourced from PubChem (CID 54510867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).