2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline

C16H22FN3S — CID 63072263

IUPAC2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(N(C)Cc2cscn2)c(F)c1
InChIInChI=1S/C16H22FN3S/c1-12(2)7-18-8-13-4-5-16(15(17)6-13)20(3)9-14-10-21-11-19-14/h4-6,10-12,18H,7-9H2,1-3H3
InChIKeyIRBRSBXEPGSAPD-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.66
Rot. Bonds7

About 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline

2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 63072263) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID63072263
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(N(C)Cc2cscn2)c(F)c1
InChIInChI=1S/C16H22FN3S/c1-12(2)7-18-8-13-4-5-16(15(17)6-13)20(3)9-14-10-21-11-19-14/h4-6,10-12,18H,7-9H2,1-3H3
InChIKeyIRBRSBXEPGSAPD-UHFFFAOYSA-N
XLogP3.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63069776
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63070347
N-ethyl-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63060723
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63059851
1-[5-fluoro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]phenyl]ethanol
CID 55013782
N,2-dimethyl-4-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55040318
2-[2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63058426
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 78935356
N-(cyclobutylmethyl)-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63071120
2-(aminomethyl)-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55012212
1-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 60721482
1-(3-fluoro-4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 61221723

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline (CID 63072263) is 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline is CC(C)CNCc1ccc(N(C)Cc2cscn2)c(F)c1.
What is the InChIKey of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is IRBRSBXEPGSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-12(2)7-18-8-13-4-5-16(15(17)6-13)20(3)9-14-10-21-11-19-14/h4-6,10-12,18H,7-9H2,1-3H3.
What are the key properties of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 307.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 63072263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).