1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine

C14H23NO2S — CID 113474011

IUPAC1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OC)cc1OCCSC
InChIInChI=1S/C14H23NO2S/c1-4-12(15)9-11-5-6-13(16-2)10-14(11)17-7-8-18-3/h5-6,10,12H,4,7-9,15H2,1-3H3
InChIKeyNQEZCJHMARVTEB-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.72
Rot. Bonds8

About 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine

1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine (PubChem CID 113474011) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine
PubChem CID113474011
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OC)cc1OCCSC
InChIInChI=1S/C14H23NO2S/c1-4-12(15)9-11-5-6-13(16-2)10-14(11)17-7-8-18-3/h5-6,10,12H,4,7-9,15H2,1-3H3
InChIKeyNQEZCJHMARVTEB-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
CID 62266259
1-[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]butan-2-amine
CID 61481330
1-[4-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-amine
CID 61269681
1-(5-methoxy-2-propan-2-yloxyphenyl)butan-2-amine
CID 54930560
1-(4,7-dimethoxynaphthalen-1-yl)butan-2-amine;hydrochloride
CID 170889238
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486
3-[2-(2-aminopropyl)-5-methoxyphenoxy]propanamide
CID 61269487
1-(2-but-3-ynoxy-4-methoxyphenyl)propan-2-amine
CID 61269126
1-[2-(2-bromoprop-2-enoxy)-4-propoxyphenyl]butan-2-amine
CID 60906344
1-[4-methoxy-2-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 103411540
1-(2-butan-2-yloxy-4-methoxyphenyl)propan-2-amine
CID 61269298
1-[4-methoxy-2-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728377

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine (CID 113474011) is 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OC)cc1OCCSC.
What is the InChIKey of 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine?
The InChIKey is NQEZCJHMARVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-12(15)9-11-5-6-13(16-2)10-14(11)17-7-8-18-3/h5-6,10,12H,4,7-9,15H2,1-3H3.
What are the key properties of 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine?
1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine has a molecular weight of 269.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 113474011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).