1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol

C24H25Cl2NOS — CID 20572812

IUPAC1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol
SMILESCCNCCC(O)(SCc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H25Cl2NOS/c1-2-27-15-14-24(28,29-17-20-10-13-22(25)16-23(20)26)21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-13,16,27-28H,2,14-15,17H2,1H3
InChIKeyPRNZRQPFJYTFDQ-UHFFFAOYSA-N
MW446.44 g/mol
LogP6.74
Rot. Bonds9

About 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol

1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol (PubChem CID 20572812) has the molecular formula C24H25Cl2NOS and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol
PubChem CID20572812
Molecular FormulaC24H25Cl2NOS
Molecular Weight446.44 g/mol
Exact Mass445.10
IUPAC Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol
SMILESCCNCCC(O)(SCc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H25Cl2NOS/c1-2-27-15-14-24(28,29-17-20-10-13-22(25)16-23(20)26)21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-13,16,27-28H,2,14-15,17H2,1H3
InChIKeyPRNZRQPFJYTFDQ-UHFFFAOYSA-N
XLogP6.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66039611
bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol
CID 20573171
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol
CID 20573347
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
2-(4-phenylphenyl)-4-(propylamino)butan-2-ol
CID 57002234
1-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885487
2-[(2,4-dichlorophenyl)methoxy]-N-ethylethanamine
CID 62336671
N-[2-(2,4-dichlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 62853416
1-chloro-1-(2,4-dichlorophenyl)-2-(4-phenylphenyl)propan-2-ol
CID 70595860
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655
N-[(2-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)methanamine
CID 4715652
2-(2,4-dichlorophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 79214047

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol (CID 20572812) is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol is CCNCCC(O)(SCc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol?
The InChIKey is PRNZRQPFJYTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NOS/c1-2-27-15-14-24(28,29-17-20-10-13-22(25)16-23(20)26)21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-13,16,27-28H,2,14-15,17H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol?
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol has a molecular weight of 446.44 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(ethylamino)-1-(4-phenylphenyl)propan-1-ol is sourced from PubChem (CID 20572812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).