N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine

C24H25Cl2NS — CID 22327687

IUPACN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine
SMILESCc1ccccc1Cc1cccc(C(C)NCCSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C24H25Cl2NS/c1-17-6-3-4-8-20(17)14-19-7-5-9-21(15-19)18(2)27-12-13-28-24-16-22(25)10-11-23(24)26/h3-11,15-16,18,27H,12-14H2,1-2H3
InChIKeyPPQQHMKEIXEFKZ-UHFFFAOYSA-N
MW430.44 g/mol
LogP7.34
Rot. Bonds8

About N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine (PubChem CID 22327687) has the molecular formula C24H25Cl2NS and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine
PubChem CID22327687
Molecular FormulaC24H25Cl2NS
Molecular Weight430.44 g/mol
Exact Mass429.11
IUPAC NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine
SMILESCc1ccccc1Cc1cccc(C(C)NCCSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C24H25Cl2NS/c1-17-6-3-4-8-20(17)14-19-7-5-9-21(15-19)18(2)27-12-13-28-24-16-22(25)10-11-23(24)26/h3-11,15-16,18,27H,12-14H2,1-2H3
InChIKeyPPQQHMKEIXEFKZ-UHFFFAOYSA-N
XLogP7.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 57.34
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-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 22327625
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 22327662
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(1H-indol-3-yl)ethanamine
CID 22327620
1-(3-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43102822
(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
CID 104863374
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine?
The IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine (CID 22327687) is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine is Cc1ccccc1Cc1cccc(C(C)NCCSc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine?
The InChIKey is PPQQHMKEIXEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NS/c1-17-6-3-4-8-20(17)14-19-7-5-9-21(15-19)18(2)27-12-13-28-24-16-22(25)10-11-23(24)26/h3-11,15-16,18,27H,12-14H2,1-2H3.
What are the key properties of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine?
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine has a molecular weight of 430.44 g/mol, XLogP of 7.34, 8 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]-1-[3-[(2-methylphenyl)methyl]phenyl]ethanamine is sourced from PubChem (CID 22327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).