N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine

C13H20ClNS — CID 115666747

IUPACN-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H20ClNS/c1-3-16-10-6-9-15-11(2)12-7-4-5-8-13(12)14/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3
InChIKeyOXFBOWUQENIHOY-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.13
Rot. Bonds7

About N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine

N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine (PubChem CID 115666747) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
PubChem CID115666747
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H20ClNS/c1-3-16-10-6-9-15-11(2)12-7-4-5-8-13(12)14/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3
InChIKeyOXFBOWUQENIHOY-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

N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
CID 103916408
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propane-1-sulfonamide
CID 94036457
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
N-[1-(2,5-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115900168
N-[1-(4-ethylphenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666749
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine (CID 115666747) is N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine is CCSCCCNC(C)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The InChIKey is OXFBOWUQENIHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-16-10-6-9-15-11(2)12-7-4-5-8-13(12)14/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
N-[1-(2-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-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 115666747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).