N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine

C13H19Cl2NS — CID 55026719

IUPACN-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NS/c1-9(2)10(3)16-6-7-17-13-8-11(14)4-5-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyHBEGEWYYLDYAHB-UHFFFAOYSA-N
MW292.28 g/mol
LogP4.72
Rot. Bonds6

About N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine (PubChem CID 55026719) has the molecular formula C13H19Cl2NS and a molecular weight of 292.28 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
PubChem CID55026719
Molecular FormulaC13H19Cl2NS
Molecular Weight292.28 g/mol
Exact Mass291.06
IUPAC NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NS/c1-9(2)10(3)16-6-7-17-13-8-11(14)4-5-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyHBEGEWYYLDYAHB-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 54.72
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

2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 22327625
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 22327662
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(1H-indol-3-yl)ethanamine
CID 22327620
1-(2,5-dichlorophenyl)sulfanyl-N-propylpropan-2-amine
CID 64621822
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 55026692
4-(2,5-dichlorophenyl)sulfanyl-2-(propylamino)butan-1-ol
CID 64805734

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
The IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine (CID 55026719) is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine is CC(C)C(C)NCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
The InChIKey is HBEGEWYYLDYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NS/c1-9(2)10(3)16-6-7-17-13-8-11(14)4-5-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine has a molecular weight of 292.28 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 55026719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).