4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol

C16H25FN2O2 — CID 114950674

IUPAC4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
SMILESCCNCc1ccc(N(C)CC2(O)CCOCC2)c(F)c1
InChIInChI=1S/C16H25FN2O2/c1-3-18-11-13-4-5-15(14(17)10-13)19(2)12-16(20)6-8-21-9-7-16/h4-5,10,18,20H,3,6-9,11-12H2,1-2H3
InChIKeyAOBITNZUOOVAPH-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.91
Rot. Bonds6

About 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol

4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol (PubChem CID 114950674) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
PubChem CID114950674
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
SMILESCCNCc1ccc(N(C)CC2(O)CCOCC2)c(F)c1
InChIInChI=1S/C16H25FN2O2/c1-3-18-11-13-4-5-15(14(17)10-13)19(2)12-16(20)6-8-21-9-7-16/h4-5,10,18,20H,3,6-9,11-12H2,1-2H3
InChIKeyAOBITNZUOOVAPH-UHFFFAOYSA-N
XLogP1.91
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
N-[(4-chlorophenyl)methyl]-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 61414703
N-(cyclobutylmethyl)-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 62860466
4-[[4-(aminomethyl)-2,6-difluoro-N-methylanilino]methyl]oxan-4-ol
CID 114947947
4-[[(3,4-difluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746943
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
4-[[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985498
4-[[methyl-[5-(propylaminomethyl)-2-pyridinyl]amino]methyl]oxan-4-ol
CID 114950653
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol (CID 114950674) is 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol is CCNCc1ccc(N(C)CC2(O)CCOCC2)c(F)c1.
What is the InChIKey of 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol?
The InChIKey is AOBITNZUOOVAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-3-18-11-13-4-5-15(14(17)10-13)19(2)12-16(20)6-8-21-9-7-16/h4-5,10,18,20H,3,6-9,11-12H2,1-2H3.
What are the key properties of 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol?
4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol has a molecular weight of 296.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol is sourced from PubChem (CID 114950674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).