N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine

C15H17BrFNOS — CID 43498263

IUPACN-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1ccc(Br)s1
InChIInChI=1S/C15H17BrFNOS/c1-3-8-18-15(13-6-7-14(16)20-13)10-4-5-12(19-2)11(17)9-10/h4-7,9,15,18H,3,8H2,1-2H3
InChIKeyJOQPPFCSEBTRDD-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.75
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine

N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 43498263) has the molecular formula C15H17BrFNOS and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
PubChem CID43498263
Molecular FormulaC15H17BrFNOS
Molecular Weight358.28 g/mol
Exact Mass357.02
IUPAC NameN-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1ccc(Br)s1
InChIInChI=1S/C15H17BrFNOS/c1-3-8-18-15(13-6-7-14(16)20-13)10-4-5-12(19-2)11(17)9-10/h4-7,9,15,18H,3,8H2,1-2H3
InChIKeyJOQPPFCSEBTRDD-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-Methoxyphenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868415
1-[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 137646603
1-[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 137653140
[2-(4-Methoxy-phenyl)-ethyl]-(3-methyl-thiophen-2-ylmethyl)-amine
CID 6473116
4-(4-Methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 2736769
2-Thenylamine, N-isopropyl-alpha-(m-methoxybenzyl)-, hydrochloride
CID 3062036
2-Thenylamine, N-ethyl-alpha-(p-methoxybenzyl)-, hydrochloride
CID 3062040
2-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4718431
4-(4-(Trifluoromethoxy)phenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 2777349
(4R)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 6925902
3-(4-methoxyphenyl)-N-[1-(2-thienyl)ethyl]-3-(4-fluorophenyl)-1-propanamine
CID 3400322
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiophen-3-ylacetamide
CID 47009698

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (CID 43498263) is N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(F)c1)c1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is JOQPPFCSEBTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNOS/c1-3-8-18-15(13-6-7-14(16)20-13)10-4-5-12(19-2)11(17)9-10/h4-7,9,15,18H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43498263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).