3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline

C12H17FN2O — CID 107796628

IUPAC3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
SMILESNc1ccc(CNCC2CCOC2)c(F)c1
InChIInChI=1S/C12H17FN2O/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8,14H2
InChIKeyATISXKOZLKXMIC-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.53
Rot. Bonds4

About 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline

3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline (PubChem CID 107796628) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
PubChem CID107796628
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
SMILESNc1ccc(CNCC2CCOC2)c(F)c1
InChIInChI=1S/C12H17FN2O/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8,14H2
InChIKeyATISXKOZLKXMIC-UHFFFAOYSA-N
XLogP1.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920891
N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 61040054
N-[(4-fluoro-2-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 62134262
3-fluoro-4-(oxan-4-ylmethyl)aniline
CID 123894666
2-fluoro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112606580
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 96982783
2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107814501
N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
1-(oxolan-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60921002
3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
CID 114125922

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline (CID 107796628) is 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline is Nc1ccc(CNCC2CCOC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline?
The InChIKey is ATISXKOZLKXMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8,14H2.
What are the key properties of 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline?
3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline has a molecular weight of 224.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline is sourced from PubChem (CID 107796628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).