N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide

C13H23N3 — CID 145011924

IUPACN'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide
SMILESC=C(C)/C=C(\C)CNC(/N=C\N)/C(C)=C/C
InChIInChI=1S/C13H23N3/c1-6-12(5)13(16-9-14)15-8-11(4)7-10(2)3/h6-7,9,13,15H,2,8H2,1,3-5H3,(H2,14,16)/b11-7+,12-6+
InChIKeyFSEMOZJUXPRLRA-IAVOFVOCSA-N
MW221.35 g/mol
LogP2.38
Rot. Bonds6

About N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide

N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide (PubChem CID 145011924) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide
PubChem CID145011924
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide
SMILESC=C(C)/C=C(\C)CNC(/N=C\N)/C(C)=C/C
InChIInChI=1S/C13H23N3/c1-6-12(5)13(16-9-14)15-8-11(4)7-10(2)3/h6-7,9,13,15H,2,8H2,1,3-5H3,(H2,14,16)/b11-7+,12-6+
InChIKeyFSEMOZJUXPRLRA-IAVOFVOCSA-N
XLogP2.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[(Z)-2-methylidenepent-3-enyl]ethane-1,1-diamine
CID 118181212
(Z,2E)-1-N'-ethyl-2-ethylidenepent-3-ene-1,1-diamine
CID 138518695
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylimino-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 143503835
methanamine;N'-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienyl]methanimidamide
CID 145087338
(Z,2E)-N-methyl-2-[2-(methylideneamino)ethylidene]pent-3-en-1-amine
CID 163980315
N'-[cyclohexa-1,5-dien-1-yl(ethylamino)methyl]carbamimidoyl bromide
CID 173586450
1-[(Z,2E)-2-ethylidenepent-3-enyl]-2-methyl-3-propylideneguanidine
CID 173871389
(2Z,4Z,6Z)-N-[(2E)-2-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propyl]-3-methyl-1-(methylideneamino)octa-2,4,6-trien-1-amine
CID 143721734
N'-[(2E,4Z)-3,7-dimethylocta-2,4,6-trienyl]methanimidamide
CID 163245515
1-(Diaminomethylidene)-2-methyl-3-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]guanidine
CID 165091863
N'-[(E)-2-[(Z)-but-2-en-2-yl]-3-methylpent-2-enyl]methanimidamide
CID 169233630

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide?
The IUPAC name of N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide (CID 145011924) is N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide.
What is the SMILES notation for N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide?
The canonical SMILES for N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide is C=C(C)/C=C(\C)CNC(/N=C\N)/C(C)=C/C.
What is the InChIKey of N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide?
The InChIKey is FSEMOZJUXPRLRA-IAVOFVOCSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-12(5)13(16-9-14)15-8-11(4)7-10(2)3/h6-7,9,13,15H,2,8H2,1,3-5H3,(H2,14,16)/b11-7+,12-6+.
What are the key properties of N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide?
N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide has a molecular weight of 221.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-[[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]-2-methylbut-2-enyl]methanimidamide is sourced from PubChem (CID 145011924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).