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

C16H25FN2OS — CID 106445454

IUPACN-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC)c1F)C1CSCCN1C
InChIInChI=1S/C16H25FN2OS/c1-4-8-18-16(13-11-21-10-9-19(13)2)12-6-5-7-14(20-3)15(12)17/h5-7,13,16,18H,4,8-11H2,1-3H3
InChIKeyGAOIYXIQHZGZKK-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.92
Rot. Bonds6

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

N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine (PubChem CID 106445454) has the molecular formula C16H25FN2OS and a molecular weight of 312.45 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
PubChem CID106445454
Molecular FormulaC16H25FN2OS
Molecular Weight312.45 g/mol
Exact Mass312.17
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC)c1F)C1CSCCN1C
InChIInChI=1S/C16H25FN2OS/c1-4-8-18-16(13-11-21-10-9-19(13)2)12-6-5-7-14(20-3)15(12)17/h5-7,13,16,18H,4,8-11H2,1-3H3
InChIKeyGAOIYXIQHZGZKK-UHFFFAOYSA-N
XLogP2.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444824
N-[2-(2-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445493
[2-(2-fluoro-3-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446450
N-[2-(2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445518
N-[(4-methylthiomorpholin-3-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 106445558
N-[(2-fluoro-3-methoxyphenyl)-(3-methyloxolan-2-yl)methyl]propan-1-amine
CID 105024939
N-[(3-fluoro-5-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
CID 106445479
N-[(3-ethylcyclopentyl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 82791518
N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
CID 107560838
N-[(4-methylthiomorpholin-3-yl)-pyrazin-2-ylmethyl]propan-1-amine
CID 106445473
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[2-(3-methylphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445416

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine (CID 106445454) is N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine is CCCNC(c1cccc(OC)c1F)C1CSCCN1C.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
The InChIKey is GAOIYXIQHZGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2OS/c1-4-8-18-16(13-11-21-10-9-19(13)2)12-6-5-7-14(20-3)15(12)17/h5-7,13,16,18H,4,8-11H2,1-3H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine?
N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine has a molecular weight of 312.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106445454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).