(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile

C13H20N4 — CID 123151067

IUPAC(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile
SMILESCCC(C)/N=C1\N=C(\N)C(C)CC/C=C\1C#N
InChIInChI=1S/C13H20N4/c1-4-10(3)16-13-11(8-14)7-5-6-9(2)12(15)17-13/h7,9-10H,4-6H2,1-3H3,(H2,15,16,17)/b11-7-
InChIKeyRQHHVWOBHMOUHR-XFFZJAGNSA-N
MW232.33 g/mol
LogP2.42
Rot. Bonds2

About (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile

(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile (PubChem CID 123151067) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile.

Molecular Properties

Compound Name(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile
PubChem CID123151067
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile
SMILESCCC(C)/N=C1\N=C(\N)C(C)CC/C=C\1C#N
InChIInChI=1S/C13H20N4/c1-4-10(3)16-13-11(8-14)7-5-6-9(2)12(15)17-13/h7,9-10H,4-6H2,1-3H3,(H2,15,16,17)/b11-7-
InChIKeyRQHHVWOBHMOUHR-XFFZJAGNSA-N
XLogP2.42
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile?
The IUPAC name of (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile (CID 123151067) is (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile.
What is the SMILES notation for (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile?
The canonical SMILES for (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile is CCC(C)/N=C1\N=C(\N)C(C)CC/C=C\1C#N.
What is the InChIKey of (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile?
The InChIKey is RQHHVWOBHMOUHR-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H20N4/c1-4-10(3)16-13-11(8-14)7-5-6-9(2)12(15)17-13/h7,9-10H,4-6H2,1-3H3,(H2,15,16,17)/b11-7-.
What are the key properties of (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile?
(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile is sourced from PubChem (CID 123151067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).