N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline

C27H41N3 — CID 21483380

IUPACN-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline
SMILESCCCCCCCCN1CCCNC1C(C)(C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H41N3/c1-4-5-6-7-8-15-22-29-23-16-21-28-26(29)27(2,3)30(24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,26,28H,4-8,15-16,21-23H2,1-3H3
InChIKeyFVRJJDLIRYKHIR-UHFFFAOYSA-N
MW407.65 g/mol
LogP6.59
Rot. Bonds11

About N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline

N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline (PubChem CID 21483380) has the molecular formula C27H41N3 and a molecular weight of 407.65 g/mol. Its IUPAC name is N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline
PubChem CID21483380
Molecular FormulaC27H41N3
Molecular Weight407.65 g/mol
Exact Mass407.33
IUPAC NameN-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline
SMILESCCCCCCCCN1CCCNC1C(C)(C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H41N3/c1-4-5-6-7-8-15-22-29-23-16-21-28-26(29)27(2,3)30(24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,26,28H,4-8,15-16,21-23H2,1-3H3
InChIKeyFVRJJDLIRYKHIR-UHFFFAOYSA-N
XLogP6.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline?
The IUPAC name of N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline (CID 21483380) is N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline.
What is the SMILES notation for N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline?
The canonical SMILES for N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline is CCCCCCCCN1CCCNC1C(C)(C)N(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline?
The InChIKey is FVRJJDLIRYKHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3/c1-4-5-6-7-8-15-22-29-23-16-21-28-26(29)27(2,3)30(24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,26,28H,4-8,15-16,21-23H2,1-3H3.
What are the key properties of N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline?
N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline has a molecular weight of 407.65 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-octyl-1,3-diazinan-2-yl)propan-2-yl]-N-phenylaniline is sourced from PubChem (CID 21483380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).