1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol

C26H40N2OS — CID 22666704

IUPAC1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)CN(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C26H40N2OS/c1-4-5-6-7-8-12-19-30-21-26(29)20-28(22(2)3)25-17-15-24(16-18-25)27-23-13-10-9-11-14-23/h9-11,13-18,22,26-27,29H,4-8,12,19-21H2,1-3H3
InChIKeyWRQFXRQOSSNGMY-UHFFFAOYSA-N
MW428.69 g/mol
LogP7.10
Rot. Bonds15

About 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol

1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol (PubChem CID 22666704) has the molecular formula C26H40N2OS and a molecular weight of 428.69 g/mol. Its IUPAC name is 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol
PubChem CID22666704
Molecular FormulaC26H40N2OS
Molecular Weight428.69 g/mol
Exact Mass428.29
IUPAC Name1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)CN(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C26H40N2OS/c1-4-5-6-7-8-12-19-30-21-26(29)20-28(22(2)3)25-17-15-24(16-18-25)27-23-13-10-9-11-14-23/h9-11,13-18,22,26-27,29H,4-8,12,19-21H2,1-3H3
InChIKeyWRQFXRQOSSNGMY-UHFFFAOYSA-N
XLogP7.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol with MolForge

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Related Compounds

1-[4-anilino-N-(2-hydroxypropyl)anilino]propan-2-ol
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1-(4-anilinophenyl)undecan-4-ol
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CID 101298332
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N-(1-decylsulfanylethyl)aniline
CID 15420315
1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol
CID 19965969
10-(4-anilinophenyl)decan-5-ol
CID 101298269
17-(4-anilinophenyl)heptadecan-5-ol
CID 101298360
N-[4-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]acetamide
CID 110907951
1-[4-[2-hydroxy-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propyl]sulfanylbutylsulfanyl]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
CID 20789664

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol (CID 22666704) is 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol is CCCCCCCCSCC(O)CN(c1ccc(Nc2ccccc2)cc1)C(C)C.
What is the InChIKey of 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol?
The InChIKey is WRQFXRQOSSNGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2OS/c1-4-5-6-7-8-12-19-30-21-26(29)20-28(22(2)3)25-17-15-24(16-18-25)27-23-13-10-9-11-14-23/h9-11,13-18,22,26-27,29H,4-8,12,19-21H2,1-3H3.
What are the key properties of 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol?
1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol has a molecular weight of 428.69 g/mol, XLogP of 7.10, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol is sourced from PubChem (CID 22666704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).