N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine

C16H19BrFNOS — CID 63485328

IUPACN-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(F)cc1OCc1ccc(Br)s1
InChIInChI=1S/C16H19BrFNOS/c1-3-8-19-11(2)14-6-4-12(18)9-15(14)20-10-13-5-7-16(17)21-13/h4-7,9,11,19H,3,8,10H2,1-2H3
InChIKeyCTBXEVDIUHNYRL-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.29
Rot. Bonds7

About N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine

N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine (PubChem CID 63485328) has the molecular formula C16H19BrFNOS and a molecular weight of 372.30 g/mol. Its IUPAC name is N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine
PubChem CID63485328
Molecular FormulaC16H19BrFNOS
Molecular Weight372.30 g/mol
Exact Mass371.04
IUPAC NameN-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(F)cc1OCc1ccc(Br)s1
InChIInChI=1S/C16H19BrFNOS/c1-3-8-19-11(2)14-6-4-12(18)9-15(14)20-10-13-5-7-16(17)21-13/h4-7,9,11,19H,3,8,10H2,1-2H3
InChIKeyCTBXEVDIUHNYRL-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-fluoro-2-(2-methylbutoxy)phenyl]ethyl]propan-1-amine
CID 55192696
N-[1-[4-fluoro-2-(2-methylpentoxy)phenyl]ethyl]propan-1-amine
CID 63485327
N-[1-[4-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 63065346
N-[1-(4-fluoro-2-methoxyphenyl)ethyl]propan-1-amine
CID 63066757
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
N-[1-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 63066755
N-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]propan-1-amine
CID 63064638
2-[5-fluoro-2-[1-(propylamino)ethyl]phenoxy]-N,N-dimethylacetamide
CID 63066754
N-[1-[4-fluoro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 66140310
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115840822
1-[2-[(5-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]-N-methylethanamine
CID 82000633

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine (CID 63485328) is N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(F)cc1OCc1ccc(Br)s1.
What is the InChIKey of N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine?
The InChIKey is CTBXEVDIUHNYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNOS/c1-3-8-19-11(2)14-6-4-12(18)9-15(14)20-10-13-5-7-16(17)21-13/h4-7,9,11,19H,3,8,10H2,1-2H3.
What are the key properties of N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine?
N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine has a molecular weight of 372.30 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63485328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).