N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine

C14H23NOS — CID 105054904

IUPACN-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine
SMILESCCNC(CCCOC)c1ccccc1SC
InChIInChI=1S/C14H23NOS/c1-4-15-13(9-7-11-16-2)12-8-5-6-10-14(12)17-3/h5-6,8,10,13,15H,4,7,9,11H2,1-3H3
InChIKeyLGENSNWZFNHRBY-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.49
Rot. Bonds8

About N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine

N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine (PubChem CID 105054904) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine
PubChem CID105054904
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine
SMILESCCNC(CCCOC)c1ccccc1SC
InChIInChI=1S/C14H23NOS/c1-4-15-13(9-7-11-16-2)12-8-5-6-10-14(12)17-3/h5-6,8,10,13,15H,4,7,9,11H2,1-3H3
InChIKeyLGENSNWZFNHRBY-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.49
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-ethyl-4-methoxy-1-[2-(2-methoxyethoxy)phenyl]butan-1-amine
CID 104660193
N-ethyl-4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 65092523
N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
CID 115859311
N-ethyl-4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
CID 105039440
1-(5-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 114886474
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 78924376
1-(2-chloro-4-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 55152994
N-ethyl-1-[2-(3-methoxypropoxy)phenyl]propan-1-amine
CID 54935500
N-ethyl-N'-(3-methoxypropyl)-N'-methyl-1-(2-methylphenyl)propane-1,3-diamine
CID 63009908
1-(2-ethoxyphenyl)-4-methoxy-N-propylbutan-1-amine
CID 65091772
N-ethyl-1-(3-ethyl-4-pyridinyl)-4-methoxybutan-1-amine
CID 114856842
1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 114033016

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine (CID 105054904) is N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine is CCNC(CCCOC)c1ccccc1SC.
What is the InChIKey of N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine?
The InChIKey is LGENSNWZFNHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-15-13(9-7-11-16-2)12-8-5-6-10-14(12)17-3/h5-6,8,10,13,15H,4,7,9,11H2,1-3H3.
What are the key properties of N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine?
N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 105054904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).