2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine

C17H19ClN2 — CID 126608123

IUPAC2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine
SMILESCCN(C)c1ccc(N)cc1/C=C/c1ccccc1Cl
InChIInChI=1S/C17H19ClN2/c1-3-20(2)17-11-10-15(19)12-14(17)9-8-13-6-4-5-7-16(13)18/h4-12H,3,19H2,1-2H3/b9-8+
InChIKeyPBASKIVPXOQDEM-CMDGGOBGSA-N
MW286.81 g/mol
LogP4.55
Rot. Bonds4

About 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine

2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine (PubChem CID 126608123) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine
PubChem CID126608123
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine
SMILESCCN(C)c1ccc(N)cc1/C=C/c1ccccc1Cl
InChIInChI=1S/C17H19ClN2/c1-3-20(2)17-11-10-15(19)12-14(17)9-8-13-6-4-5-7-16(13)18/h4-12H,3,19H2,1-2H3/b9-8+
InChIKeyPBASKIVPXOQDEM-CMDGGOBGSA-N
XLogP4.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine (CID 126608123) is 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine is CCN(C)c1ccc(N)cc1/C=C/c1ccccc1Cl.
What is the InChIKey of 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine?
The InChIKey is PBASKIVPXOQDEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-3-20(2)17-11-10-15(19)12-14(17)9-8-13-6-4-5-7-16(13)18/h4-12H,3,19H2,1-2H3/b9-8+.
What are the key properties of 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine?
2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine has a molecular weight of 286.81 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chlorophenyl)ethenyl]-1-N-ethyl-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 126608123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).