N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline

C12H16ClFN2O — CID 115249337

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline
SMILESCN(CC1(CN)COC1)c1cc(Cl)ccc1F
InChIInChI=1S/C12H16ClFN2O/c1-16(6-12(5-15)7-17-8-12)11-4-9(13)2-3-10(11)14/h2-4H,5-8,15H2,1H3
InChIKeyVWUITZSQZOUVKH-UHFFFAOYSA-N
MW258.72 g/mol
LogP1.89
Rot. Bonds4

About N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline (PubChem CID 115249337) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline
PubChem CID115249337
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline
SMILESCN(CC1(CN)COC1)c1cc(Cl)ccc1F
InChIInChI=1S/C12H16ClFN2O/c1-16(6-12(5-15)7-17-8-12)11-4-9(13)2-3-10(11)14/h2-4H,5-8,15H2,1H3
InChIKeyVWUITZSQZOUVKH-UHFFFAOYSA-N
XLogP1.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline
CID 115249298
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,4-dichloro-N-methylaniline
CID 115244039
5-chloro-N-ethyl-2-fluoro-N-methylaniline
CID 115259333
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-fluorophenyl)-N-methylethanamine
CID 115249625
N'-(5-chloro-2-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 115198408
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 115249300
[3-(5-chloro-2-fluorophenyl)oxetan-3-yl]methanamine
CID 116829642
[1-[3-(5-chloro-2-fluorophenyl)oxetan-3-yl]cyclopropyl]methanamine
CID 116874811
1-amino-3-(5-chloro-2-fluoro-N-methylanilino)propan-2-ol
CID 115121269
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-N-methylpyridin-3-amine
CID 115249359
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-chloro-N-methylaniline
CID 84789895
N-[[3-(aminomethyl)oxan-3-yl]methyl]-N,2,4-trimethylaniline
CID 63740502

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline (CID 115249337) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline is CN(CC1(CN)COC1)c1cc(Cl)ccc1F.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline?
The InChIKey is VWUITZSQZOUVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-16(6-12(5-15)7-17-8-12)11-4-9(13)2-3-10(11)14/h2-4H,5-8,15H2,1H3.
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline has a molecular weight of 258.72 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline is sourced from PubChem (CID 115249337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).