N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline

C15H22F2N2O — CID 63076269

IUPACN-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline
SMILESCCN(CC1CCCO1)c1c(F)cc(CNC)cc1F
InChIInChI=1S/C15H22F2N2O/c1-3-19(10-12-5-4-6-20-12)15-13(16)7-11(9-18-2)8-14(15)17/h7-8,12,18H,3-6,9-10H2,1-2H3
InChIKeyMDSJCKSHICQEHV-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.69
Rot. Bonds6

About N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline

N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline (PubChem CID 63076269) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline
PubChem CID63076269
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC NameN-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline
SMILESCCN(CC1CCCO1)c1c(F)cc(CNC)cc1F
InChIInChI=1S/C15H22F2N2O/c1-3-19(10-12-5-4-6-20-12)15-13(16)7-11(9-18-2)8-14(15)17/h7-8,12,18H,3-6,9-10H2,1-2H3
InChIKeyMDSJCKSHICQEHV-UHFFFAOYSA-N
XLogP2.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline (CID 63076269) is N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline is CCN(CC1CCCO1)c1c(F)cc(CNC)cc1F.
What is the InChIKey of N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is MDSJCKSHICQEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O/c1-3-19(10-12-5-4-6-20-12)15-13(16)7-11(9-18-2)8-14(15)17/h7-8,12,18H,3-6,9-10H2,1-2H3.
What are the key properties of N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline?
N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 284.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 63076269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).