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

C17H21BrFNS — CID 79978158

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(F)c(C)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C17H21BrFNS/c1-5-6-20-16(14-9-12(4)17(18)21-14)13-7-10(2)15(19)11(3)8-13/h7-9,16,20H,5-6H2,1-4H3
InChIKeySUQYNLSEBDLINY-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.66
Rot. Bonds5

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

N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 79978158) has the molecular formula C17H21BrFNS and a molecular weight of 370.33 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID79978158
Molecular FormulaC17H21BrFNS
Molecular Weight370.33 g/mol
Exact Mass369.06
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(F)c(C)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C17H21BrFNS/c1-5-6-20-16(14-9-12(4)17(18)21-14)13-7-10(2)15(19)11(3)8-13/h7-9,16,20H,5-6H2,1-4H3
InChIKeySUQYNLSEBDLINY-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)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)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 105024816
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 79992101
N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 65297026
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81122006
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine (CID 79978158) is N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(F)c(C)c1)c1cc(C)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is SUQYNLSEBDLINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNS/c1-5-6-20-16(14-9-12(4)17(18)21-14)13-7-10(2)15(19)11(3)8-13/h7-9,16,20H,5-6H2,1-4H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine?
N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79978158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).