N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine

C13H20ClNS — CID 115899474

IUPACN-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-16-9-5-8-15-11(2)12-6-4-7-13(14)10-12/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3
InChIKeySLFIRSGFKWHGHN-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.13
Rot. Bonds7

About N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine

N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine (PubChem CID 115899474) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
PubChem CID115899474
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-16-9-5-8-15-11(2)12-6-4-7-13(14)10-12/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3
InChIKeySLFIRSGFKWHGHN-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
CID 104863374
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
N-[3-[1-(3-ethylsulfanylpropylamino)ethyl]phenyl]acetamide
CID 115900103
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747
N-[1-(4-ethylphenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666749
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine (CID 115899474) is N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine is CCSCCCNC(C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The InChIKey is SLFIRSGFKWHGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-16-9-5-8-15-11(2)12-6-4-7-13(14)10-12/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine has a molecular weight of 257.83 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 115899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).