acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

C29H38Cl2N2 — CID 70241659

About acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (PubChem CID 70241659) has the molecular formula C29H38Cl2N2 and a molecular weight of 485.54 g/mol. Its IUPAC name is acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.

Molecular Properties

• Compound Name: acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
• PubChem CID: 70241659
• Molecular Formula: C29H38Cl2N2
• Molecular Weight: 485.54 g/mol
• Exact Mass: 484.24
• IUPAC Name: acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
• SMILES: CC#N.CC(C)N(CCc1ccccc1)C(C)CCc1c(C2(Cl)CC2)cccc1C1(Cl)CC1
• InChI: InChI=1S/C27H35Cl2N.C2H3N/c1-20(2)30(19-14-22-8-5-4-6-9-22)21(3)12-13-23-24(26(28)15-16-26)10-7-11-25(23)27(29)17-18-27;1-2-3/h4-11,20-21H,12-19H2,1-3H3;1H3
• InChIKey: YEBMQMFMYLCSJE-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?

The IUPAC name of acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (CID 70241659) is acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.

What is the SMILES notation for acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?

The canonical SMILES for acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is CC#N.CC(C)N(CCc1ccccc1)C(C)CCc1c(C2(Cl)CC2)cccc1C1(Cl)CC1.

What is the InChIKey of acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?

The InChIKey is YEBMQMFMYLCSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N.C2H3N/c1-20(2)30(19-14-22-8-5-4-6-9-22)21(3)12-13-23-24(26(28)15-16-26)10-7-11-25(23)27(29)17-18-27;1-2-3/h4-11,20-21H,12-19H2,1-3H3;1H3.

What are the key properties of acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?

acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine has a molecular weight of 485.54 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70241659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).