N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine

C11H16FNO2S — CID 115632650

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1ccc(CNCCS(C)=O)cc1F
InChIInChI=1S/C11H16FNO2S/c1-15-11-4-3-9(7-10(11)12)8-13-5-6-16(2)14/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyOQGZBGSBADETIP-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.30
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632650) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632650
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1ccc(CNCCS(C)=O)cc1F
InChIInChI=1S/C11H16FNO2S/c1-15-11-4-3-9(7-10(11)12)8-13-5-6-16(2)14/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyOQGZBGSBADETIP-UHFFFAOYSA-N
XLogP1.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632567
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine (CID 115632650) is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine is COc1ccc(CNCCS(C)=O)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is OQGZBGSBADETIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-15-11-4-3-9(7-10(11)12)8-13-5-6-16(2)14/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 245.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).