N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine

C12H19ClN2S — CID 115776767

IUPACN-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NC(C)c1ccc(Cl)nc1
InChIInChI=1S/C12H19ClN2S/c1-4-16-8-9(2)15-10(3)11-5-6-12(13)14-7-11/h5-7,9-10,15H,4,8H2,1-3H3
InChIKeyRPLPLDPRVMYWHB-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.53
Rot. Bonds6

About N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine

N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine (PubChem CID 115776767) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine
PubChem CID115776767
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC NameN-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NC(C)c1ccc(Cl)nc1
InChIInChI=1S/C12H19ClN2S/c1-4-16-8-9(2)15-10(3)11-5-6-12(13)14-7-11/h5-7,9-10,15H,4,8H2,1-3H3
InChIKeyRPLPLDPRVMYWHB-UHFFFAOYSA-N
XLogP3.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
1-ethylsulfanyl-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
CID 113247045
N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115668175
N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
CID 115776759
[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
CID 115725626
1-ethylsulfanyl-N-[1-(5-fluoro-3-pyridinyl)ethyl]propan-2-amine
CID 115725711
1-ethylsulfanyl-N-[1-(4-imidazol-1-ylphenyl)ethyl]propan-2-amine
CID 115725692
N-[1-(6-chloro-3-pyridinyl)ethyl]-1-cyclobutylethanamine
CID 115896493
(1S)-1-(6-chloro-3-pyridinyl)-N-[(1S)-1-(2-methylphenyl)ethyl]ethanamine
CID 97246942
1-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-2-amine
CID 113261798
(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839
1-ethylsulfanyl-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]propan-2-amine
CID 115972460

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine (CID 115776767) is N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine is CCSCC(C)NC(C)c1ccc(Cl)nc1.
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine?
The InChIKey is RPLPLDPRVMYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-4-16-8-9(2)15-10(3)11-5-6-12(13)14-7-11/h5-7,9-10,15H,4,8H2,1-3H3.
What are the key properties of N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine?
N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine has a molecular weight of 258.82 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 115776767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).