3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine

C11H16N2 — CID 129060085

IUPAC3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine
SMILESC/C=C\C=N\C1=CCC(C)C(N)=C1
InChIInChI=1S/C11H16N2/c1-3-4-7-13-10-6-5-9(2)11(12)8-10/h3-4,6-9H,5,12H2,1-2H3/b4-3-,13-7+
InChIKeyPKISJRUHIBNRHS-XYJZBGMCSA-N
MW176.26 g/mol
LogP2.40
Rot. Bonds2

About 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine

3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine (PubChem CID 129060085) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine
PubChem CID129060085
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine
SMILESC/C=C\C=N\C1=CCC(C)C(N)=C1
InChIInChI=1S/C11H16N2/c1-3-4-7-13-10-6-5-9(2)11(12)8-10/h3-4,6-9H,5,12H2,1-2H3/b4-3-,13-7+
InChIKeyPKISJRUHIBNRHS-XYJZBGMCSA-N
XLogP2.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine (CID 129060085) is 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine is C/C=C\C=N\C1=CCC(C)C(N)=C1.
What is the InChIKey of 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is PKISJRUHIBNRHS-XYJZBGMCSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-7-13-10-6-5-9(2)11(12)8-10/h3-4,6-9H,5,12H2,1-2H3/b4-3-,13-7+.
What are the key properties of 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine?
3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 176.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-but-2-enylidene]amino]-6-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129060085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).