2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide

C13H24N2O — CID 123839552

IUPAC2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide
SMILESC#CCCCNC(C)C(C)C(=O)NCCC
InChIInChI=1S/C13H24N2O/c1-5-7-8-10-14-12(4)11(3)13(16)15-9-6-2/h1,11-12,14H,6-10H2,2-4H3,(H,15,16)
InChIKeyVPNFWDFITNIPAB-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.54
Rot. Bonds8

About 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide

2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide (PubChem CID 123839552) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide.

Molecular Properties

Compound Name2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide
PubChem CID123839552
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide
SMILESC#CCCCNC(C)C(C)C(=O)NCCC
InChIInChI=1S/C13H24N2O/c1-5-7-8-10-14-12(4)11(3)13(16)15-9-6-2/h1,11-12,14H,6-10H2,2-4H3,(H,15,16)
InChIKeyVPNFWDFITNIPAB-UHFFFAOYSA-N
XLogP1.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide?
The IUPAC name of 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide (CID 123839552) is 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide.
What is the SMILES notation for 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide?
The canonical SMILES for 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide is C#CCCCNC(C)C(C)C(=O)NCCC.
What is the InChIKey of 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide?
The InChIKey is VPNFWDFITNIPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-5-7-8-10-14-12(4)11(3)13(16)15-9-6-2/h1,11-12,14H,6-10H2,2-4H3,(H,15,16).
What are the key properties of 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide?
2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide has a molecular weight of 224.35 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pent-4-ynylamino)-N-propylbutanamide is sourced from PubChem (CID 123839552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).