N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine

C16H27NOS — CID 115894514

IUPACN-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine
SMILESCCc1ccc(C(CC)NCCC(C)S(C)=O)cc1
InChIInChI=1S/C16H27NOS/c1-5-14-7-9-15(10-8-14)16(6-2)17-12-11-13(3)19(4)18/h7-10,13,16-17H,5-6,11-12H2,1-4H3
InChIKeyUMAKAKKKSRJICR-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.45
Rot. Bonds8

About N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine

N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115894514) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine
PubChem CID115894514
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameN-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine
SMILESCCc1ccc(C(CC)NCCC(C)S(C)=O)cc1
InChIInChI=1S/C16H27NOS/c1-5-14-7-9-15(10-8-14)16(6-2)17-12-11-13(3)19(4)18/h7-10,13,16-17H,5-6,11-12H2,1-4H3
InChIKeyUMAKAKKKSRJICR-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylsulfinyl-N-(1-thiophen-2-ylpropyl)butan-1-amine
CID 115894417
3-[1-(4-ethylphenyl)propylamino]propanoic acid
CID 43310130
1-(4-ethylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 54932076
1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine
CID 115896261
1-(4-ethylphenyl)-N-(2-phenoxyethyl)propan-1-amine
CID 63453795
1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]propan-1-amine
CID 60923581
N',N'-diethyl-N-[1-(4-ethylphenyl)propyl]propane-1,3-diamine
CID 43309958
N-[1-(4-ethylphenyl)propyl]butan-2-amine
CID 43309866
1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 114187320
1-(4-ethylphenyl)-N-(2-methylsulfinylethyl)ethanamine
CID 115720633
N-[1-(4-ethylphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64653205
N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine (CID 115894514) is N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine is CCc1ccc(C(CC)NCCC(C)S(C)=O)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is UMAKAKKKSRJICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-14-7-9-15(10-8-14)16(6-2)17-12-11-13(3)19(4)18/h7-10,13,16-17H,5-6,11-12H2,1-4H3.
What are the key properties of N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine?
N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115894514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).