5-(1-aminoethylideneamino)-2-methylpentanoic acid

C8H16N2O2 — CID 18715764

IUPAC5-(1-aminoethylideneamino)-2-methylpentanoic acid
SMILESC/C(N)=N\CCCC(C)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-6(8(11)12)4-3-5-10-7(2)9/h6H,3-5H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyLAKBWMPGYBNMJK-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.86
Rot. Bonds5

About 5-(1-aminoethylideneamino)-2-methylpentanoic acid

5-(1-aminoethylideneamino)-2-methylpentanoic acid (PubChem CID 18715764) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 5-(1-aminoethylideneamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(1-aminoethylideneamino)-2-methylpentanoic acid
PubChem CID18715764
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name5-(1-aminoethylideneamino)-2-methylpentanoic acid
SMILESC/C(N)=N\CCCC(C)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-6(8(11)12)4-3-5-10-7(2)9/h6H,3-5H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyLAKBWMPGYBNMJK-UHFFFAOYSA-N
XLogP0.86
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.86
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 5-(1-aminoethylideneamino)-2-methylpentanoic acid?
The IUPAC name of 5-(1-aminoethylideneamino)-2-methylpentanoic acid (CID 18715764) is 5-(1-aminoethylideneamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(1-aminoethylideneamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(1-aminoethylideneamino)-2-methylpentanoic acid is C/C(N)=N\CCCC(C)C(=O)O.
What is the InChIKey of 5-(1-aminoethylideneamino)-2-methylpentanoic acid?
The InChIKey is LAKBWMPGYBNMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(8(11)12)4-3-5-10-7(2)9/h6H,3-5H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 5-(1-aminoethylideneamino)-2-methylpentanoic acid?
5-(1-aminoethylideneamino)-2-methylpentanoic acid has a molecular weight of 172.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethylideneamino)-2-methylpentanoic acid is sourced from PubChem (CID 18715764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).