N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine

C12H17Cl2NS — CID 63983384

IUPACN-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NS/c1-9(15-6-3-7-16-2)11-8-10(13)4-5-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyOWORYZFPRAUUKE-UHFFFAOYSA-N
MW278.25 g/mol
LogP4.40
Rot. Bonds6

About N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine

N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 63983384) has the molecular formula C12H17Cl2NS and a molecular weight of 278.25 g/mol. Its IUPAC name is N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID63983384
Molecular FormulaC12H17Cl2NS
Molecular Weight278.25 g/mol
Exact Mass277.05
IUPAC NameN-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NS/c1-9(15-6-3-7-16-2)11-8-10(13)4-5-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyOWORYZFPRAUUKE-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 54.40
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-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113493904
N-[1-(2,5-dichlorophenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196158
1-(2,5-dichlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65230546
N-(2-butoxyethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 61169291
(2R)-1-[[(1S)-1-(2,5-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082097
(2S)-1-[1-(2,5-dichlorophenyl)ethylamino]propan-2-ol
CID 103906527
N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63463879
N-[3-[1-(2,5-dichlorophenyl)ethylamino]propyl]-N-ethylmethanesulfonamide
CID 61013535
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine (CID 63983384) is N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine is CSCCCNC(C)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is OWORYZFPRAUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NS/c1-9(15-6-3-7-16-2)11-8-10(13)4-5-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 278.25 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63983384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).