ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine

C16H24N2 — CID 167522188

IUPACethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine
SMILESC=N/N=C\c1cccc(C#CC)c1C.CC.CC
InChIInChI=1S/C12H12N2.2C2H6/c1-4-6-11-7-5-8-12(10(11)2)9-14-13-3;2*1-2/h5,7-9H,3H2,1-2H3;2*1-2H3/b14-9-;;
InChIKeyVCHJZWFDKCJAII-SLYOBIJPSA-N
MW244.38 g/mol
LogP4.45
Rot. Bonds2

About ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine

ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine (PubChem CID 167522188) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine.

Molecular Properties

Compound Nameethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine
PubChem CID167522188
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Nameethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine
SMILESC=N/N=C\c1cccc(C#CC)c1C.CC.CC
InChIInChI=1S/C12H12N2.2C2H6/c1-4-6-11-7-5-8-12(10(11)2)9-14-13-3;2*1-2/h5,7-9H,3H2,1-2H3;2*1-2H3/b14-9-;;
InChIKeyVCHJZWFDKCJAII-SLYOBIJPSA-N
XLogP4.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine?
The IUPAC name of ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine (CID 167522188) is ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine.
What is the SMILES notation for ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine?
The canonical SMILES for ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine is C=N/N=C\c1cccc(C#CC)c1C.CC.CC.
What is the InChIKey of ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine?
The InChIKey is VCHJZWFDKCJAII-SLYOBIJPSA-N. The full InChI is InChI=1S/C12H12N2.2C2H6/c1-4-6-11-7-5-8-12(10(11)2)9-14-13-3;2*1-2/h5,7-9H,3H2,1-2H3;2*1-2H3/b14-9-;;.
What are the key properties of ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine?
ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine has a molecular weight of 244.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-(methylideneamino)-1-(2-methyl-3-prop-1-ynylphenyl)methanimine is sourced from PubChem (CID 167522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).