N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline

C29H41ClN2 — CID 139133966

About N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline

N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline (PubChem CID 139133966) has the molecular formula C29H41ClN2 and a molecular weight of 453.11 g/mol. Its IUPAC name is N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
• PubChem CID: 139133966
• Molecular Formula: C29H41ClN2
• Molecular Weight: 453.11 g/mol
• Exact Mass: 452.30
• IUPAC Name: N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
• SMILES: CC(=N\c1c(C(C)C)cccc1C(C)C)/C(Cl)=C(/C)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C29H41ClN2/c1-17(2)23-13-11-14-24(18(3)4)28(23)31-21(9)27(30)22(10)32-29-25(19(5)6)15-12-16-26(29)20(7)8/h11-20,31H,1-10H3/b27-21+,32-22+
• InChIKey: CORPNYGXEDLLTJ-HYKQLWBBSA-N
• XLogP: 9.85
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.11
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?

The IUPAC name of N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline (CID 139133966) is N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline.

What is the SMILES notation for N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?

The canonical SMILES for N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline is CC(=N\c1c(C(C)C)cccc1C(C)C)/C(Cl)=C(/C)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?

The InChIKey is CORPNYGXEDLLTJ-HYKQLWBBSA-N. The full InChI is InChI=1S/C29H41ClN2/c1-17(2)23-13-11-14-24(18(3)4)28(23)31-21(9)27(30)22(10)32-29-25(19(5)6)15-12-16-26(29)20(7)8/h11-20,31H,1-10H3/b27-21+,32-22+.

What are the key properties of N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?

N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline has a molecular weight of 453.11 g/mol, XLogP of 9.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 139133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).