N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine

C12H17Cl2NOS — CID 115720989

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-9(15-6-3-7-17(2)16)11-5-4-10(13)8-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyRYQGJUDXPUHYBK-UHFFFAOYSA-N
MW294.25 g/mol
LogP3.41
Rot. Bonds6

About N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine

N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115720989) has the molecular formula C12H17Cl2NOS and a molecular weight of 294.25 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
PubChem CID115720989
Molecular FormulaC12H17Cl2NOS
Molecular Weight294.25 g/mol
Exact Mass293.04
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-9(15-6-3-7-17(2)16)11-5-4-10(13)8-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyRYQGJUDXPUHYBK-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 53.41
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-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720905
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261722
1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylpropanamide
CID 55025461
N-[1-(2,4-dichlorophenyl)ethyl]pent-3-yn-1-amine
CID 104756778
N-[1-(2,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635920
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine
CID 62312519
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine (CID 115720989) is N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine is CC(NCCCS(C)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is RYQGJUDXPUHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NOS/c1-9(15-6-3-7-17(2)16)11-5-4-10(13)8-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 294.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115720989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).