2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline

C18H28FN5 — CID 95631800

IUPAC2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline
SMILESCC[C@@H](C)CN(C)c1ccc(F)cc1CNCc1nncn1CC
InChIInChI=1S/C18H28FN5/c1-5-14(3)12-23(4)17-8-7-16(19)9-15(17)10-20-11-18-22-21-13-24(18)6-2/h7-9,13-14,20H,5-6,10-12H2,1-4H3/t14-/m1/s1
InChIKeyYNZAJXDSHMRORK-CQSZACIVSA-N
MW333.46 g/mol
LogP3.21
Rot. Bonds9

About 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline

2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline (PubChem CID 95631800) has the molecular formula C18H28FN5 and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline.

Molecular Properties

Compound Name2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline
PubChem CID95631800
Molecular FormulaC18H28FN5
Molecular Weight333.46 g/mol
Exact Mass333.23
IUPAC Name2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline
SMILESCC[C@@H](C)CN(C)c1ccc(F)cc1CNCc1nncn1CC
InChIInChI=1S/C18H28FN5/c1-5-14(3)12-23(4)17-8-7-16(19)9-15(17)10-20-11-18-22-21-13-24(18)6-2/h7-9,13-14,20H,5-6,10-12H2,1-4H3/t14-/m1/s1
InChIKeyYNZAJXDSHMRORK-CQSZACIVSA-N
XLogP3.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
CID 120913149
2-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 43314003
2-[[5-fluoro-2-[methyl(2-methylbutyl)amino]phenyl]methylamino]propanoic acid
CID 120913271
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 63783578
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
1-(dimethylamino)-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302792
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 97230173
4-bromo-2-(ethylaminomethyl)-N-methyl-N-(2-methylbutyl)aniline
CID 114061749
2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
CID 79480861
1-(2-bromo-4-fluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 103777561
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 55147418

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline?
The IUPAC name of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline (CID 95631800) is 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline.
What is the SMILES notation for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline?
The canonical SMILES for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline is CC[C@@H](C)CN(C)c1ccc(F)cc1CNCc1nncn1CC.
What is the InChIKey of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline?
The InChIKey is YNZAJXDSHMRORK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28FN5/c1-5-14(3)12-23(4)17-8-7-16(19)9-15(17)10-20-11-18-22-21-13-24(18)6-2/h7-9,13-14,20H,5-6,10-12H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline?
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline has a molecular weight of 333.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluoro-N-methyl-N-[(2R)-2-methylbutyl]aniline is sourced from PubChem (CID 95631800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).