ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline

C18H22N2 — CID 142069096

IUPACethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline
SMILESC/C=C/Nc1ccccc1.C=C.C=Nc1ccccc1
InChIInChI=1S/C9H11N.C7H7N.C2H4/c1-2-8-10-9-6-4-3-5-7-9;1-8-7-5-3-2-4-6-7;1-2/h2-8,10H,1H3;2-6H,1H2;1-2H2/b8-2+;;
InChIKeyAVBHDIUKRIQPSU-SZPWSVBHSA-N
MW266.39 g/mol
LogP5.45
Rot. Bonds3

About ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline

ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline (PubChem CID 142069096) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound Nameethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline
PubChem CID142069096
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Nameethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline
SMILESC/C=C/Nc1ccccc1.C=C.C=Nc1ccccc1
InChIInChI=1S/C9H11N.C7H7N.C2H4/c1-2-8-10-9-6-4-3-5-7-9;1-8-7-5-3-2-4-6-7;1-2/h2-8,10H,1H3;2-6H,1H2;1-2H2/b8-2+;;
InChIKeyAVBHDIUKRIQPSU-SZPWSVBHSA-N
XLogP5.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline?
The IUPAC name of ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline (CID 142069096) is ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline?
The canonical SMILES for ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline is C/C=C/Nc1ccccc1.C=C.C=Nc1ccccc1.
What is the InChIKey of ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline?
The InChIKey is AVBHDIUKRIQPSU-SZPWSVBHSA-N. The full InChI is InChI=1S/C9H11N.C7H7N.C2H4/c1-2-8-10-9-6-4-3-5-7-9;1-8-7-5-3-2-4-6-7;1-2/h2-8,10H,1H3;2-6H,1H2;1-2H2/b8-2+;;.
What are the key properties of ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline?
ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline has a molecular weight of 266.39 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-phenylmethanimine;N-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 142069096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).