2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline

C28H29N — CID 126602598

IUPAC2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline
SMILESCCc1cccc(C)c1N(C)c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H29N/c1-4-26-18-12-13-23(2)28(26)29(3)27-21-19-25(20-22-27)17-9-6-5-8-14-24-15-10-7-11-16-24/h5-22H,4H2,1-3H3/b6-5+,14-8+,17-9+
InChIKeyYGEPOAWVKABVHB-NGRFPNIPSA-N
MW379.55 g/mol
LogP7.61
Rot. Bonds7

About 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline

2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline (PubChem CID 126602598) has the molecular formula C28H29N and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline.

Molecular Properties

Compound Name2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline
PubChem CID126602598
Molecular FormulaC28H29N
Molecular Weight379.55 g/mol
Exact Mass379.23
IUPAC Name2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline
SMILESCCc1cccc(C)c1N(C)c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H29N/c1-4-26-18-12-13-23(2)28(26)29(3)27-21-19-25(20-22-27)17-9-6-5-8-14-24-15-10-7-11-16-24/h5-22H,4H2,1-3H3/b6-5+,14-8+,17-9+
InChIKeyYGEPOAWVKABVHB-NGRFPNIPSA-N
XLogP7.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline?
The IUPAC name of 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline (CID 126602598) is 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline.
What is the SMILES notation for 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline?
The canonical SMILES for 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline is CCc1cccc(C)c1N(C)c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline?
The InChIKey is YGEPOAWVKABVHB-NGRFPNIPSA-N. The full InChI is InChI=1S/C28H29N/c1-4-26-18-12-13-23(2)28(26)29(3)27-21-19-25(20-22-27)17-9-6-5-8-14-24-15-10-7-11-16-24/h5-22H,4H2,1-3H3/b6-5+,14-8+,17-9+.
What are the key properties of 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline?
2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline has a molecular weight of 379.55 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,6-dimethyl-N-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]aniline is sourced from PubChem (CID 126602598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).