tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate

C15H26N2O2 — CID 146505954

IUPACtert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate
SMILESCCCC(C/N=C(\C#N)CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O2/c1-6-8-12(11-17-13(7-2)10-16)9-14(18)19-15(3,4)5/h12H,6-9,11H2,1-5H3/b17-13-
InChIKeyGFJXKQICKAGTET-LGMDPLHJSA-N
MW266.38 g/mol
LogP3.51
Rot. Bonds7

About tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate

tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate (PubChem CID 146505954) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate
PubChem CID146505954
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Nametert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate
SMILESCCCC(C/N=C(\C#N)CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O2/c1-6-8-12(11-17-13(7-2)10-16)9-14(18)19-15(3,4)5/h12H,6-9,11H2,1-5H3/b17-13-
InChIKeyGFJXKQICKAGTET-LGMDPLHJSA-N
XLogP3.51
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate?
The IUPAC name of tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate (CID 146505954) is tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate.
What is the SMILES notation for tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate?
The canonical SMILES for tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate is CCCC(C/N=C(\C#N)CC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate?
The InChIKey is GFJXKQICKAGTET-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-6-8-12(11-17-13(7-2)10-16)9-14(18)19-15(3,4)5/h12H,6-9,11H2,1-5H3/b17-13-.
What are the key properties of tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate?
tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate has a molecular weight of 266.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate is sourced from PubChem (CID 146505954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).