(2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine

C13H14N2 — CID 142560985

IUPAC(2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine
SMILES[H]/N=C(\C=C/C=C)c1cccc(CN=C)c1
InChIInChI=1S/C13H14N2/c1-3-4-8-13(14)12-7-5-6-11(9-12)10-15-2/h3-9,14H,1-2,10H2/b8-4-,14-13+
InChIKeyKWTBBMGQJYUWKK-QODMDTLKSA-N
MW198.27 g/mol
LogP3.00
Rot. Bonds5

About (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine

(2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine (PubChem CID 142560985) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine
PubChem CID142560985
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine
SMILES[H]/N=C(\C=C/C=C)c1cccc(CN=C)c1
InChIInChI=1S/C13H14N2/c1-3-4-8-13(14)12-7-5-6-11(9-12)10-15-2/h3-9,14H,1-2,10H2/b8-4-,14-13+
InChIKeyKWTBBMGQJYUWKK-QODMDTLKSA-N
XLogP3.00
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine?
The IUPAC name of (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine (CID 142560985) is (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine is [H]/N=C(\C=C/C=C)c1cccc(CN=C)c1.
What is the InChIKey of (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine?
The InChIKey is KWTBBMGQJYUWKK-QODMDTLKSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-4-8-13(14)12-7-5-6-11(9-12)10-15-2/h3-9,14H,1-2,10H2/b8-4-,14-13+.
What are the key properties of (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine?
(2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine has a molecular weight of 198.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[3-[(methylideneamino)methyl]phenyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 142560985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).