N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine

C14H17FN2OS — CID 112640473

IUPACN-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCc1cncs1
InChIInChI=1S/C14H17FN2OS/c1-2-6-16-7-11-4-3-5-13(15)14(11)18-9-12-8-17-10-19-12/h3-5,8,10,16H,2,6-7,9H2,1H3
InChIKeyKXPLBVBABSNGTF-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.36
Rot. Bonds7

About N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 112640473) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID112640473
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCc1cncs1
InChIInChI=1S/C14H17FN2OS/c1-2-6-16-7-11-4-3-5-13(15)14(11)18-9-12-8-17-10-19-12/h3-5,8,10,16H,2,6-7,9H2,1H3
InChIKeyKXPLBVBABSNGTF-UHFFFAOYSA-N
XLogP3.36
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687349
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397
N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953447
N-[[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953540
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 112609714
N-[[2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]ethanamine
CID 112640303
N-[(2-but-3-enoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609732
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115953414
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
N-[[3-ethoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 115978862

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine (CID 112640473) is N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(F)c1OCc1cncs1.
What is the InChIKey of N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KXPLBVBABSNGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-2-6-16-7-11-4-3-5-13(15)14(11)18-9-12-8-17-10-19-12/h3-5,8,10,16H,2,6-7,9H2,1H3.
What are the key properties of N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 112640473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).