3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

C14H23NO4S — CID 115632884

IUPAC3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCS(C)=O)c(OC)c1OC
InChIInChI=1S/C14H23NO4S/c1-17-12-7-6-11(13(18-2)14(12)19-3)10-15-8-5-9-20(4)16/h6-7,15H,5,8-10H2,1-4H3
InChIKeyBVNHDWIRNNLKDO-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.57
Rot. Bonds9

About 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (PubChem CID 115632884) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
PubChem CID115632884
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCS(C)=O)c(OC)c1OC
InChIInChI=1S/C14H23NO4S/c1-17-12-7-6-11(13(18-2)14(12)19-3)10-15-8-5-9-20(4)16/h6-7,15H,5,8-10H2,1-4H3
InChIKeyBVNHDWIRNNLKDO-UHFFFAOYSA-N
XLogP1.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
CID 79003454
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17209007
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632780
3-morpholin-4-yl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;dihydrochloride
CID 6457021

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (CID 115632884) is 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is COc1ccc(CNCCCS(C)=O)c(OC)c1OC.
What is the InChIKey of 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is BVNHDWIRNNLKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-17-12-7-6-11(13(18-2)14(12)19-3)10-15-8-5-9-20(4)16/h6-7,15H,5,8-10H2,1-4H3.
What are the key properties of 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 301.41 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115632884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).