N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine

C14H23NOS — CID 64612982

IUPACN-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCCSCc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C14H23NOS/c1-5-17-10-13-8-12(9-15-11(2)3)6-7-14(13)16-4/h6-8,11,15H,5,9-10H2,1-4H3
InChIKeyFMAXUFXJXLVDOA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.45
Rot. Bonds7

About N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine

N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine (PubChem CID 64612982) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
PubChem CID64612982
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCCSCc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C14H23NOS/c1-5-17-10-13-8-12(9-15-11(2)3)6-7-14(13)16-4/h6-8,11,15H,5,9-10H2,1-4H3
InChIKeyFMAXUFXJXLVDOA-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
N-[[3-[[ethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]methyl]propan-2-amine
CID 62018907
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63982927
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclopropanamine
CID 62018353
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 64614917
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine (CID 64612982) is N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine is CCSCc1cc(CNC(C)C)ccc1OC.
What is the InChIKey of N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is FMAXUFXJXLVDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-17-10-13-8-12(9-15-11(2)3)6-7-14(13)16-4/h6-8,11,15H,5,9-10H2,1-4H3.
What are the key properties of N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 64612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).