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

C14H20BrFN2O — CID 107532389

IUPAC4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCN(CC1CCCOC1)c1ccc(CN)c(Br)c1F
InChIInChI=1S/C14H20BrFN2O/c1-18(8-10-3-2-6-19-9-10)12-5-4-11(7-17)13(15)14(12)16/h4-5,10H,2-3,6-9,17H2,1H3
InChIKeyYCNOYRBPMUCQJV-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.91
Rot. Bonds4

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

4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline (PubChem CID 107532389) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
PubChem CID107532389
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCN(CC1CCCOC1)c1ccc(CN)c(Br)c1F
InChIInChI=1S/C14H20BrFN2O/c1-18(8-10-3-2-6-19-9-10)12-5-4-11(7-17)13(15)14(12)16/h4-5,10H,2-3,6-9,17H2,1H3
InChIKeyYCNOYRBPMUCQJV-UHFFFAOYSA-N
XLogP2.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-3-bromo-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 107532385
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
4-(aminomethyl)-N-(cyclobutylmethyl)-2,3-difluoro-N-methylaniline
CID 107932908
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
4-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-bromo-2-fluoro-N-methylaniline
CID 107532386
5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63712784
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
4-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 63713648
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 102771142
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline (CID 107532389) is 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline is CN(CC1CCCOC1)c1ccc(CN)c(Br)c1F.
What is the InChIKey of 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The InChIKey is YCNOYRBPMUCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-18(8-10-3-2-6-19-9-10)12-5-4-11(7-17)13(15)14(12)16/h4-5,10H,2-3,6-9,17H2,1H3.
What are the key properties of 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline?
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline has a molecular weight of 331.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 107532389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).