2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline

C17H27FN2O — CID 63713646

IUPAC2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)CC2CCCOC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-3-8-19-11-14-6-7-17(16(18)10-14)20(2)12-15-5-4-9-21-13-15/h6-7,10,15,19H,3-5,8-9,11-13H2,1-2H3
InChIKeyPUEXQJXLCVNHNA-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.19
Rot. Bonds7

About 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline

2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline (PubChem CID 63713646) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
PubChem CID63713646
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)CC2CCCOC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-3-8-19-11-14-6-7-17(16(18)10-14)20(2)12-15-5-4-9-21-13-15/h6-7,10,15,19H,3-5,8-9,11-13H2,1-2H3
InChIKeyPUEXQJXLCVNHNA-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.19
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline
CID 63711217
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63795040
N-(cyclobutylmethyl)-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 62860466
N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
CID 63711399
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
N-(cyclobutylmethyl)-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63071120
N-[[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687270
4-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 63713648
2-[2-fluoro-N-methyl-4-(propylaminomethyl)anilino]ethanol
CID 54879383
4-[(tert-butylamino)methyl]-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63631090

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline?
The IUPAC name of 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline (CID 63713646) is 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline.
What is the SMILES notation for 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline?
The canonical SMILES for 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline is CCCNCc1ccc(N(C)CC2CCCOC2)c(F)c1.
What is the InChIKey of 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline?
The InChIKey is PUEXQJXLCVNHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-3-8-19-11-14-6-7-17(16(18)10-14)20(2)12-15-5-4-9-21-13-15/h6-7,10,15,19H,3-5,8-9,11-13H2,1-2H3.
What are the key properties of 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline?
2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline has a molecular weight of 294.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline is sourced from PubChem (CID 63713646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).