2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine

C15H23NOS — CID 114476934

IUPAC2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
SMILESC=C(C)CCSc1ccc(CNCCOC)cc1
InChIInChI=1S/C15H23NOS/c1-13(2)8-11-18-15-6-4-14(5-7-15)12-16-9-10-17-3/h4-7,16H,1,8-12H2,2-3H3
InChIKeyNAMKJDXAYGEWCO-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.48
Rot. Bonds9

About 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine

2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 114476934) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
PubChem CID114476934
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
SMILESC=C(C)CCSc1ccc(CNCCOC)cc1
InChIInChI=1S/C15H23NOS/c1-13(2)8-11-18-15-6-4-14(5-7-15)12-16-9-10-17-3/h4-7,16H,1,8-12H2,2-3H3
InChIKeyNAMKJDXAYGEWCO-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol
CID 114473304
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 63814246
N-[[4-(difluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 115523365
2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809189
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine
CID 55146817
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
2-methoxy-N-[[1-(2-methylprop-2-enyl)indol-6-yl]methyl]ethanamine
CID 79185867

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine (CID 114476934) is 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine is C=C(C)CCSc1ccc(CNCCOC)cc1.
What is the InChIKey of 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is NAMKJDXAYGEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-13(2)8-11-18-15-6-4-14(5-7-15)12-16-9-10-17-3/h4-7,16H,1,8-12H2,2-3H3.
What are the key properties of 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine?
2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 265.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114476934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).