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

C13H19FN2O2 — CID 115249298

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline
SMILESCOc1ccc(F)cc1N(C)CC1(CN)COC1
InChIInChI=1S/C13H19FN2O2/c1-16(7-13(6-15)8-18-9-13)11-5-10(14)3-4-12(11)17-2/h3-5H,6-9,15H2,1-2H3
InChIKeyVLUXSRFCVVMCPH-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.25
Rot. Bonds5

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

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline (PubChem CID 115249298) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline
PubChem CID115249298
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline
SMILESCOc1ccc(F)cc1N(C)CC1(CN)COC1
InChIInChI=1S/C13H19FN2O2/c1-16(7-13(6-15)8-18-9-13)11-5-10(14)3-4-12(11)17-2/h3-5H,6-9,15H2,1-2H3
InChIKeyVLUXSRFCVVMCPH-UHFFFAOYSA-N
XLogP1.25
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chloro-2-fluoro-N-methylaniline
CID 115249337
N-[[3-(aminomethyl)oxan-3-yl]methyl]-2-methoxy-N-methylaniline
CID 63742093
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246442
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 115249490
[3-[(2-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248930
N-[[1-(aminomethyl)cyclopropyl]methyl]-5-fluoro-2-methoxy-N-methylbenzamide
CID 115272625
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methoxy-N,2,3-trimethylaniline
CID 115244001
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 115249526
N-[[3-(aminomethyl)oxan-3-yl]methyl]-3-fluoro-N-methylaniline
CID 63739983
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-fluoro-2-methoxyphenyl)methanamine
CID 115244075
3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile
CID 115233888

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline (CID 115249298) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline is COc1ccc(F)cc1N(C)CC1(CN)COC1.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline?
The InChIKey is VLUXSRFCVVMCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-16(7-13(6-15)8-18-9-13)11-5-10(14)3-4-12(11)17-2/h3-5H,6-9,15H2,1-2H3.
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline has a molecular weight of 254.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline is sourced from PubChem (CID 115249298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).