3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine

C12H19NO2S — CID 115685471

IUPAC3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
SMILESCOCCCNCc1ccc(S(C)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-15-9-3-8-13-10-11-4-6-12(7-5-11)16(2)14/h4-7,13H,3,8-10H2,1-2H3
InChIKeyRRNFUXUMJHBCIW-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.55
Rot. Bonds7

About 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine

3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine (PubChem CID 115685471) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
PubChem CID115685471
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
SMILESCOCCCNCc1ccc(S(C)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-15-9-3-8-13-10-11-4-6-12(7-5-11)16(2)14/h4-7,13H,3,8-10H2,1-2H3
InChIKeyRRNFUXUMJHBCIW-UHFFFAOYSA-N
XLogP1.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.55
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

N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
CID 3577672
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
N-[(4-methylsulfinylphenyl)methyl]formamide
CID 144669609
2-methoxy-N-[[4-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55146437
[4-[[3-(2-methoxyethoxy)propylamino]methyl]phenyl]methanol
CID 107230997
N-(furan-3-ylmethyl)-3-methoxypropan-1-amine
CID 62997873
4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
CID 68711509
N-[(3,5-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 28674357

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine (CID 115685471) is 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine is COCCCNCc1ccc(S(C)=O)cc1.
What is the InChIKey of 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
The InChIKey is RRNFUXUMJHBCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-15-9-3-8-13-10-11-4-6-12(7-5-11)16(2)14/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).