N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine

C15H25NOS — CID 63806928

IUPACN-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
SMILESCCC(C)Sc1ccc(CNCCOC)c(C)c1
InChIInChI=1S/C15H25NOS/c1-5-13(3)18-15-7-6-14(12(2)10-15)11-16-8-9-17-4/h6-7,10,13,16H,5,8-9,11H2,1-4H3
InChIKeyKHYMJOZIPOTWGV-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.62
Rot. Bonds8

About N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine

N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine (PubChem CID 63806928) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
PubChem CID63806928
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC NameN-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
SMILESCCC(C)Sc1ccc(CNCCOC)c(C)c1
InChIInChI=1S/C15H25NOS/c1-5-13(3)18-15-7-6-14(12(2)10-15)11-16-8-9-17-4/h6-7,10,13,16H,5,8-9,11H2,1-4H3
InChIKeyKHYMJOZIPOTWGV-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.62
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-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine
CID 63807103
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 63806393
2-methoxy-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813776
2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63806169
2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine
CID 63812718
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[(2,3-difluoro-4-methylphenyl)methyl]-2-methoxyethanamine
CID 107513371
N-butyl-4-[(2-methoxyethylamino)methyl]-N,3-dimethylaniline
CID 63060156
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-butyl-N-ethyl-4-[(2-methoxyethylamino)methyl]-3-methylaniline
CID 63058733

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine (CID 63806928) is N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine is CCC(C)Sc1ccc(CNCCOC)c(C)c1.
What is the InChIKey of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is KHYMJOZIPOTWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-5-13(3)18-15-7-6-14(12(2)10-15)11-16-8-9-17-4/h6-7,10,13,16H,5,8-9,11H2,1-4H3.
What are the key properties of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine?
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 267.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63806928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).