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

C16H19BrFNOS — CID 65278362

IUPACN-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1sc(C)cc1Br
InChIInChI=1S/C16H19BrFNOS/c1-4-7-19-15(16-12(17)8-10(2)21-16)11-5-6-14(20-3)13(18)9-11/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyGCLOAEBWMOAKHO-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.06
Rot. Bonds6

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

N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 65278362) has the molecular formula C16H19BrFNOS and a molecular weight of 372.30 g/mol. Its IUPAC name is N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
PubChem CID65278362
Molecular FormulaC16H19BrFNOS
Molecular Weight372.30 g/mol
Exact Mass371.04
IUPAC NameN-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1sc(C)cc1Br
InChIInChI=1S/C16H19BrFNOS/c1-4-7-19-15(16-12(17)8-10(2)21-16)11-5-6-14(20-3)13(18)9-11/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyGCLOAEBWMOAKHO-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine with MolForge

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Related Compounds

1-(3-bromo-5-methylthiophen-2-yl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 65279453
N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606
N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79971418
N-[(3-bromo-5-methylthiophen-2-yl)-(3-chlorophenyl)methyl]propan-1-amine
CID 65278364
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 79754639
N-[(3-fluoro-4-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 43498303
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 105053912
N-[(3-fluoro-4-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115804098
N-[(3-fluoro-4-methylphenyl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 107130279
N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477943
N-[(4-fluoro-3-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 81283095

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (CID 65278362) is N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(F)c1)c1sc(C)cc1Br.
What is the InChIKey of N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is GCLOAEBWMOAKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNOS/c1-4-7-19-15(16-12(17)8-10(2)21-16)11-5-6-14(20-3)13(18)9-11/h5-6,8-9,15,19H,4,7H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 372.30 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).