N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine

C16H27NOS — CID 115725556

IUPACN-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine
SMILESCCOc1ccc(C(C)NC(C)CCSCC)cc1
InChIInChI=1S/C16H27NOS/c1-5-18-16-9-7-15(8-10-16)14(4)17-13(3)11-12-19-6-2/h7-10,13-14,17H,5-6,11-12H2,1-4H3
InChIKeyKXTVDALURDMVLT-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.27
Rot. Bonds9

About N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine

N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 115725556) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine
PubChem CID115725556
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine
SMILESCCOc1ccc(C(C)NC(C)CCSCC)cc1
InChIInChI=1S/C16H27NOS/c1-5-18-16-9-7-15(8-10-16)14(4)17-13(3)11-12-19-6-2/h7-10,13-14,17H,5-6,11-12H2,1-4H3
InChIKeyKXTVDALURDMVLT-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115722060
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725535
N-[1-(4-ethoxyphenyl)ethyl]pentan-2-amine
CID 43191473
4-ethylsulfanyl-N-[1-(3-fluoro-4-methylphenyl)ethyl]butan-2-amine
CID 113262399
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(4-ethoxyphenyl)ethanamine
CID 81356975
N-[1-(4-ethoxyphenyl)ethyl]-2-methylpentan-3-amine
CID 43788964
N-[1-(4-propoxyphenyl)ethyl]hexan-2-amine
CID 63476745
5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115898545
1-(4-ethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719782
1-[2-[1-(4-ethoxyphenyl)ethylamino]propyl]pyrrolidin-2-one
CID 60936415
N-[1-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
2-[1-(4-ethoxyphenyl)ethylamino]propanamide
CID 43402762

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine (CID 115725556) is N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine is CCOc1ccc(C(C)NC(C)CCSCC)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is KXTVDALURDMVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-18-16-9-7-15(8-10-16)14(4)17-13(3)11-12-19-6-2/h7-10,13-14,17H,5-6,11-12H2,1-4H3.
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine?
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine has a molecular weight of 281.47 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 115725556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).