N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide

C13H21N3 — CID 170037842

IUPACN'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide
SMILESC=C/C(C#N)=C(\N=C(/C)N(C)C)C(C)(C)C
InChIInChI=1S/C13H21N3/c1-8-11(9-14)12(13(3,4)5)15-10(2)16(6)7/h8H,1H2,2-7H3/b12-11+,15-10+
InChIKeyVEMRRBKNRRIAIP-LNXXMCPBSA-N
MW219.33 g/mol
LogP2.98
Rot. Bonds2

About N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide

N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide (PubChem CID 170037842) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide.

Molecular Properties

Compound NameN'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide
PubChem CID170037842
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide
SMILESC=C/C(C#N)=C(\N=C(/C)N(C)C)C(C)(C)C
InChIInChI=1S/C13H21N3/c1-8-11(9-14)12(13(3,4)5)15-10(2)16(6)7/h8H,1H2,2-7H3/b12-11+,15-10+
InChIKeyVEMRRBKNRRIAIP-LNXXMCPBSA-N
XLogP2.98
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide?
The IUPAC name of N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide (CID 170037842) is N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide.
What is the SMILES notation for N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide?
The canonical SMILES for N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide is C=C/C(C#N)=C(\N=C(/C)N(C)C)C(C)(C)C.
What is the InChIKey of N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide?
The InChIKey is VEMRRBKNRRIAIP-LNXXMCPBSA-N. The full InChI is InChI=1S/C13H21N3/c1-8-11(9-14)12(13(3,4)5)15-10(2)16(6)7/h8H,1H2,2-7H3/b12-11+,15-10+.
What are the key properties of N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide?
N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide has a molecular weight of 219.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-4-cyano-2,2-dimethylhexa-3,5-dien-3-yl]-N,N-dimethylethanimidamide is sourced from PubChem (CID 170037842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).