N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide

C14H17N3 — CID 129363160

IUPACN-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide
SMILESCCC/C(=N\[C@H]1CCc2ccccc21)NC#N
InChIInChI=1S/C14H17N3/c1-2-5-14(16-10-15)17-13-9-8-11-6-3-4-7-12(11)13/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyXXYMYKWCGJLLTF-ZDUSSCGKSA-N
MW227.31 g/mol
LogP2.94
Rot. Bonds3

About N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide

N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide (PubChem CID 129363160) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide
PubChem CID129363160
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC NameN-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide
SMILESCCC/C(=N\[C@H]1CCc2ccccc21)NC#N
InChIInChI=1S/C14H17N3/c1-2-5-14(16-10-15)17-13-9-8-11-6-3-4-7-12(11)13/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyXXYMYKWCGJLLTF-ZDUSSCGKSA-N
XLogP2.94
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide 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 N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide?
The IUPAC name of N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide (CID 129363160) is N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide.
What is the SMILES notation for N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide?
The canonical SMILES for N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide is CCC/C(=N\[C@H]1CCc2ccccc21)NC#N.
What is the InChIKey of N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide?
The InChIKey is XXYMYKWCGJLLTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-5-14(16-10-15)17-13-9-8-11-6-3-4-7-12(11)13/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide?
N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide has a molecular weight of 227.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]butanimidamide is sourced from PubChem (CID 129363160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).