3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline

C14H21FN2O — CID 114125922

IUPAC3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
SMILESCC1(CNCc2ccc(N)cc2F)CCOCC1
InChIInChI=1S/C14H21FN2O/c1-14(4-6-18-7-5-14)10-17-9-11-2-3-12(16)8-13(11)15/h2-3,8,17H,4-7,9-10,16H2,1H3
InChIKeyWQAYGRDGBAEBMK-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.31
Rot. Bonds4

About 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline

3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline (PubChem CID 114125922) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
PubChem CID114125922
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
SMILESCC1(CNCc2ccc(N)cc2F)CCOCC1
InChIInChI=1S/C14H21FN2O/c1-14(4-6-18-7-5-14)10-17-9-11-2-3-12(16)8-13(11)15/h2-3,8,17H,4-7,9-10,16H2,1H3
InChIKeyWQAYGRDGBAEBMK-UHFFFAOYSA-N
XLogP2.31
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-5-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 113253102
1-(2,3-difluorophenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743661
1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103845158
1-(4-bromo-2-chlorophenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743685
[4-[[(4-methyloxan-4-yl)methylamino]methyl]phenyl]methanamine
CID 114125954
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
N-[(4-methyloxan-4-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 103743564
3-fluoro-4-(propylaminomethyl)aniline
CID 107796533
3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107796628
1-(2,4-difluorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]methanamine
CID 86843102
1-(2-fluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822886
4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol
CID 103724419

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline (CID 114125922) is 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline is CC1(CNCc2ccc(N)cc2F)CCOCC1.
What is the InChIKey of 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline?
The InChIKey is WQAYGRDGBAEBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-14(4-6-18-7-5-14)10-17-9-11-2-3-12(16)8-13(11)15/h2-3,8,17H,4-7,9-10,16H2,1H3.
What are the key properties of 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline?
3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline has a molecular weight of 252.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline is sourced from PubChem (CID 114125922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).