N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide

C13H27N3O — CID 122598424

IUPACN-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCCC/N=C(/N)CC(C)C
InChIInChI=1S/C13H27N3O/c1-5-11(4)13(17)16-8-6-7-15-12(14)9-10(2)3/h10-11H,5-9H2,1-4H3,(H2,14,15)(H,16,17)
InChIKeyDUEPTPTYGGZHCA-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.94
Rot. Bonds8

About N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide

N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide (PubChem CID 122598424) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide
PubChem CID122598424
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC NameN-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCCC/N=C(/N)CC(C)C
InChIInChI=1S/C13H27N3O/c1-5-11(4)13(17)16-8-6-7-15-12(14)9-10(2)3/h10-11H,5-9H2,1-4H3,(H2,14,15)(H,16,17)
InChIKeyDUEPTPTYGGZHCA-UHFFFAOYSA-N
XLogP1.94
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide?
The IUPAC name of N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide (CID 122598424) is N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide is CCC(C)C(=O)NCCC/N=C(/N)CC(C)C.
What is the InChIKey of N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide?
The InChIKey is DUEPTPTYGGZHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-11(4)13(17)16-8-6-7-15-12(14)9-10(2)3/h10-11H,5-9H2,1-4H3,(H2,14,15)(H,16,17).
What are the key properties of N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide?
N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide has a molecular weight of 241.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide is sourced from PubChem (CID 122598424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).