3-amino-2-methylideneoctanamide

C9H18N2O — CID 87776498

IUPAC3-amino-2-methylideneoctanamide
SMILESC=C(C(N)=O)C(N)CCCCC
InChIInChI=1S/C9H18N2O/c1-3-4-5-6-8(10)7(2)9(11)12/h8H,2-6,10H2,1H3,(H2,11,12)
InChIKeyOCEOACDYRVWAIB-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.94
Rot. Bonds6

About 3-amino-2-methylideneoctanamide

3-amino-2-methylideneoctanamide (PubChem CID 87776498) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-amino-2-methylideneoctanamide.

Molecular Properties

Compound Name3-amino-2-methylideneoctanamide
PubChem CID87776498
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-amino-2-methylideneoctanamide
SMILESC=C(C(N)=O)C(N)CCCCC
InChIInChI=1S/C9H18N2O/c1-3-4-5-6-8(10)7(2)9(11)12/h8H,2-6,10H2,1H3,(H2,11,12)
InChIKeyOCEOACDYRVWAIB-UHFFFAOYSA-N
XLogP0.94
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylideneoctanamide?
The IUPAC name of 3-amino-2-methylideneoctanamide (CID 87776498) is 3-amino-2-methylideneoctanamide.
What is the SMILES notation for 3-amino-2-methylideneoctanamide?
The canonical SMILES for 3-amino-2-methylideneoctanamide is C=C(C(N)=O)C(N)CCCCC.
What is the InChIKey of 3-amino-2-methylideneoctanamide?
The InChIKey is OCEOACDYRVWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-4-5-6-8(10)7(2)9(11)12/h8H,2-6,10H2,1H3,(H2,11,12).
What are the key properties of 3-amino-2-methylideneoctanamide?
3-amino-2-methylideneoctanamide has a molecular weight of 170.26 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylideneoctanamide is sourced from PubChem (CID 87776498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).