4-(4-methylpentylamino)butan-2-one

C10H21NO — CID 20626141

IUPAC4-(4-methylpentylamino)butan-2-one
SMILESCC(=O)CCNCCCC(C)C
InChIInChI=1S/C10H21NO/c1-9(2)5-4-7-11-8-6-10(3)12/h9,11H,4-8H2,1-3H3
InChIKeyZMOSXXZZLIXSLS-UHFFFAOYSA-N
MW171.28 g/mol
LogP1.99
Rot. Bonds7

About 4-(4-methylpentylamino)butan-2-one

4-(4-methylpentylamino)butan-2-one (PubChem CID 20626141) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 4-(4-methylpentylamino)butan-2-one.

Molecular Properties

Compound Name4-(4-methylpentylamino)butan-2-one
PubChem CID20626141
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name4-(4-methylpentylamino)butan-2-one
SMILESCC(=O)CCNCCCC(C)C
InChIInChI=1S/C10H21NO/c1-9(2)5-4-7-11-8-6-10(3)12/h9,11H,4-8H2,1-3H3
InChIKeyZMOSXXZZLIXSLS-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(4-methylpentylamino)butan-2-one?
The IUPAC name of 4-(4-methylpentylamino)butan-2-one (CID 20626141) is 4-(4-methylpentylamino)butan-2-one.
What is the SMILES notation for 4-(4-methylpentylamino)butan-2-one?
The canonical SMILES for 4-(4-methylpentylamino)butan-2-one is CC(=O)CCNCCCC(C)C.
What is the InChIKey of 4-(4-methylpentylamino)butan-2-one?
The InChIKey is ZMOSXXZZLIXSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO/c1-9(2)5-4-7-11-8-6-10(3)12/h9,11H,4-8H2,1-3H3.
What are the key properties of 4-(4-methylpentylamino)butan-2-one?
4-(4-methylpentylamino)butan-2-one has a molecular weight of 171.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentylamino)butan-2-one is sourced from PubChem (CID 20626141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).