1-[2-(butylamino)-3-pyridinyl]pentan-1-one

C14H22N2O — CID 139998129

IUPAC1-[2-(butylamino)-3-pyridinyl]pentan-1-one
SMILESCCCCNc1ncccc1C(=O)CCCC
InChIInChI=1S/C14H22N2O/c1-3-5-9-13(17)12-8-7-11-16-14(12)15-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)
InChIKeyICMLXRNOPAHBOS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.67
Rot. Bonds8

About 1-[2-(butylamino)-3-pyridinyl]pentan-1-one

1-[2-(butylamino)-3-pyridinyl]pentan-1-one (PubChem CID 139998129) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[2-(butylamino)-3-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name1-[2-(butylamino)-3-pyridinyl]pentan-1-one
PubChem CID139998129
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-[2-(butylamino)-3-pyridinyl]pentan-1-one
SMILESCCCCNc1ncccc1C(=O)CCCC
InChIInChI=1S/C14H22N2O/c1-3-5-9-13(17)12-8-7-11-16-14(12)15-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)
InChIKeyICMLXRNOPAHBOS-UHFFFAOYSA-N
XLogP3.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.67
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

2-(butylamino)pyridine-3-carboxamide
CID 29031037
2-(hexylamino)pyridine-3-carboxylic acid
CID 14222051
1-[2-(methylamino)-3-pyridinyl]butan-1-one
CID 59932550
2-(3-butoxypropylamino)pyridine-3-carboxylic acid
CID 82341813
[2-(butylamino)-3-pyridinyl]-(3-methylphenyl)methanone
CID 139998213
2-(propylamino)pyridine-3-carboxylate
CID 22068597
2-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 29033562
N-butyl-N-methyl-2-(propylamino)pyridine-3-carboxamide
CID 62186071
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
[2-(decylamino)-3-pyridinyl]-(3-methylphenyl)methanone
CID 139998224
2-[[3-oxo-3-(propylamino)propyl]amino]pyridine-3-carboxamide
CID 61064041

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-3-pyridinyl]pentan-1-one?
The IUPAC name of 1-[2-(butylamino)-3-pyridinyl]pentan-1-one (CID 139998129) is 1-[2-(butylamino)-3-pyridinyl]pentan-1-one.
What is the SMILES notation for 1-[2-(butylamino)-3-pyridinyl]pentan-1-one?
The canonical SMILES for 1-[2-(butylamino)-3-pyridinyl]pentan-1-one is CCCCNc1ncccc1C(=O)CCCC.
What is the InChIKey of 1-[2-(butylamino)-3-pyridinyl]pentan-1-one?
The InChIKey is ICMLXRNOPAHBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-5-9-13(17)12-8-7-11-16-14(12)15-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16).
What are the key properties of 1-[2-(butylamino)-3-pyridinyl]pentan-1-one?
1-[2-(butylamino)-3-pyridinyl]pentan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-3-pyridinyl]pentan-1-one is sourced from PubChem (CID 139998129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).