5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine

C12H19N3 — CID 167162442

IUPAC5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine
SMILES[H]/N=C/C(C1=CC=C(C)C(NC)C1)=C(/C)N
InChIInChI=1S/C12H19N3/c1-8-4-5-10(6-12(8)15-3)11(7-13)9(2)14/h4-5,7,12-13,15H,6,14H2,1-3H3/b11-9+,13-7+
InChIKeyDIBUMDLTYJRQAB-KWVJHJQVSA-N
MW205.30 g/mol
LogP1.73
Rot. Bonds3

About 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine

5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine (PubChem CID 167162442) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine
PubChem CID167162442
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine
SMILES[H]/N=C/C(C1=CC=C(C)C(NC)C1)=C(/C)N
InChIInChI=1S/C12H19N3/c1-8-4-5-10(6-12(8)15-3)11(7-13)9(2)14/h4-5,7,12-13,15H,6,14H2,1-3H3/b11-9+,13-7+
InChIKeyDIBUMDLTYJRQAB-KWVJHJQVSA-N
XLogP1.73
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.73
H-Bond Donors ≤ 53
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 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine (CID 167162442) is 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine is [H]/N=C/C(C1=CC=C(C)C(NC)C1)=C(/C)N.
What is the InChIKey of 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine?
The InChIKey is DIBUMDLTYJRQAB-KWVJHJQVSA-N. The full InChI is InChI=1S/C12H19N3/c1-8-4-5-10(6-12(8)15-3)11(7-13)9(2)14/h4-5,7,12-13,15H,6,14H2,1-3H3/b11-9+,13-7+.
What are the key properties of 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine?
5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine has a molecular weight of 205.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-amino-1-iminobut-2-en-2-yl]-N,2-dimethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 167162442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).