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

C16H19BrFNOS — CID 105024816

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)s1)c1cccc(OC)c1F
InChIInChI=1S/C16H19BrFNOS/c1-4-8-19-15(13-9-10(2)16(17)21-13)11-6-5-7-12(20-3)14(11)18/h5-7,9,15,19H,4,8H2,1-3H3
InChIKeyMBMYPQWNCXNYCQ-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.06
Rot. Bonds6

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

N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine (PubChem CID 105024816) has the molecular formula C16H19BrFNOS and a molecular weight of 372.30 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
PubChem CID105024816
Molecular FormulaC16H19BrFNOS
Molecular Weight372.30 g/mol
Exact Mass371.04
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)s1)c1cccc(OC)c1F
InChIInChI=1S/C16H19BrFNOS/c1-4-8-19-15(13-9-10(2)16(17)21-13)11-6-5-7-12(20-3)14(11)18/h5-7,9,15,19H,4,8H2,1-3H3
InChIKeyMBMYPQWNCXNYCQ-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-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 79978158
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81122006
N-[(2-bromofuran-3-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 106858390
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 102764118
N-[(4-bromothiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807404
N-[(2-fluoro-3-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 82808330
1-(5-bromo-4-methylthiophen-2-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477863

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine (CID 105024816) is N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Br)s1)c1cccc(OC)c1F.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is MBMYPQWNCXNYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNOS/c1-4-8-19-15(13-9-10(2)16(17)21-13)11-6-5-7-12(20-3)14(11)18/h5-7,9,15,19H,4,8H2,1-3H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine?
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-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-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105024816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).