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

C17H27FN2O — CID 63795040

IUPAC4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CC2CCCOC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-3-15(19)9-13-6-7-17(16(18)10-13)20(2)11-14-5-4-8-21-12-14/h6-7,10,14-15H,3-5,8-9,11-12,19H2,1-2H3
InChIKeyXHNZIOYGYJMSHJ-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.97
Rot. Bonds6

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

4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline (PubChem CID 63795040) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
PubChem CID63795040
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CC2CCCOC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-3-15(19)9-13-6-7-17(16(18)10-13)20(2)11-14-5-4-8-21-12-14/h6-7,10,14-15H,3-5,8-9,11-12,19H2,1-2H3
InChIKeyXHNZIOYGYJMSHJ-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
CID 63713646
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79312079
4-(2-aminobutyl)-N-(cyclobutylmethyl)-N,2-dimethylaniline
CID 63794503
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
4-(2-aminopropyl)-N-(cyclopropylmethyl)-2-fluoro-N-methylaniline
CID 55235260
4-(2-aminobutyl)-N,2-dimethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817565
4-(2-aminopropyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63817737
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
4-(2-aminobutyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylaniline
CID 63787146
4-(2-aminobutyl)-2-fluoro-N-methyl-N-pentylaniline
CID 63785639

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline (CID 63795040) is 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline is CCC(N)Cc1ccc(N(C)CC2CCCOC2)c(F)c1.
What is the InChIKey of 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The InChIKey is XHNZIOYGYJMSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-3-15(19)9-13-6-7-17(16(18)10-13)20(2)11-14-5-4-8-21-12-14/h6-7,10,14-15H,3-5,8-9,11-12,19H2,1-2H3.
What are the key properties of 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline has a molecular weight of 294.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63795040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).