methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate

C14H21NO3S — CID 64613313

IUPACmethyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
SMILESCNCc1ccc(OC)c(CSCCC(=O)OC)c1
InChIInChI=1S/C14H21NO3S/c1-15-9-11-4-5-13(17-2)12(8-11)10-19-7-6-14(16)18-3/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyBTLNYGDSNZEGCV-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.21
Rot. Bonds8

About methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate

methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate (PubChem CID 64613313) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
PubChem CID64613313
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
SMILESCNCc1ccc(OC)c(CSCCC(=O)OC)c1
InChIInChI=1S/C14H21NO3S/c1-15-9-11-4-5-13(17-2)12(8-11)10-19-7-6-14(16)18-3/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyBTLNYGDSNZEGCV-UHFFFAOYSA-N
XLogP2.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
methyl 2-[2-methoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60882991
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 64614917
ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
CID 64674988
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate (CID 64613313) is methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate is CNCc1ccc(OC)c(CSCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate?
The InChIKey is BTLNYGDSNZEGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-15-9-11-4-5-13(17-2)12(8-11)10-19-7-6-14(16)18-3/h4-5,8,15H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate?
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate has a molecular weight of 283.39 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 64613313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).