N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

C16H24FNS — CID 105170078

IUPACN-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(F)c1)C1(C)CCCS1
InChIInChI=1S/C16H24FNS/c1-4-7-18-15(16(3)6-5-8-19-16)13-9-12(2)10-14(17)11-13/h9-11,15,18H,4-8H2,1-3H3
InChIKeyMEQKKXXRJVPXOA-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.46
Rot. Bonds5

About N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 105170078) has the molecular formula C16H24FNS and a molecular weight of 281.44 g/mol. Its IUPAC name is N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID105170078
Molecular FormulaC16H24FNS
Molecular Weight281.44 g/mol
Exact Mass281.16
IUPAC NameN-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(F)c1)C1(C)CCCS1
InChIInChI=1S/C16H24FNS/c1-4-7-18-15(16(3)6-5-8-19-16)13-9-12(2)10-14(17)11-13/h9-11,15,18H,4-8H2,1-3H3
InChIKeyMEQKKXXRJVPXOA-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine
CID 105142071
(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methanamine
CID 105169976
N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105140867
N-[(1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105104750
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105167473
N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105117632
N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105189636
N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105173124
N-[(3,5-difluorophenyl)-(1-methoxycyclohexyl)methyl]propan-1-amine
CID 116763465
N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105186138

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 105170078) is N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(F)c1)C1(C)CCCS1.
What is the InChIKey of N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is MEQKKXXRJVPXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNS/c1-4-7-18-15(16(3)6-5-8-19-16)13-9-12(2)10-14(17)11-13/h9-11,15,18H,4-8H2,1-3H3.
What are the key properties of N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).