N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine

C17H22FNS — CID 115851788

IUPACN-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1cc(F)ccc1C
InChIInChI=1S/C17H22FNS/c1-5-8-19-17(16-9-12(3)13(4)20-16)15-10-14(18)7-6-11(15)2/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyRTVBJGWQOWUHAK-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.90
Rot. Bonds5

About N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine

N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 115851788) has the molecular formula C17H22FNS and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
PubChem CID115851788
Molecular FormulaC17H22FNS
Molecular Weight291.44 g/mol
Exact Mass291.15
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1cc(F)ccc1C
InChIInChI=1S/C17H22FNS/c1-5-8-19-17(16-9-12(3)13(4)20-16)15-10-14(18)7-6-11(15)2/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyRTVBJGWQOWUHAK-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(5-fluoro-2-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63048599
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 102764221
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[1-benzothiophen-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851962
N-[(4,5-dimethylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 65237138
N-[(4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63414114
N-[(5-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 114886623
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (CID 115851788) is N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)s1)c1cc(F)ccc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is RTVBJGWQOWUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNS/c1-5-8-19-17(16-9-12(3)13(4)20-16)15-10-14(18)7-6-11(15)2/h6-7,9-10,17,19H,5,8H2,1-4H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115851788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).