N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline

C25H36N2O — CID 2946332

IUPACN,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline
SMILESCC(C)C1CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3
InChIKeyMFJHMTFOCRVPES-UHFFFAOYSA-N
MW380.58 g/mol
LogP5.01
Rot. Bonds8

About N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline

N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline (PubChem CID 2946332) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline
PubChem CID2946332
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC NameN,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline
SMILESCC(C)C1CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3
InChIKeyMFJHMTFOCRVPES-UHFFFAOYSA-N
XLogP5.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline (CID 2946332) is N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline is CC(C)C1CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2)CCO1.
What is the InChIKey of N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline?
The InChIKey is MFJHMTFOCRVPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline?
N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline has a molecular weight of 380.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline is sourced from PubChem (CID 2946332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).