1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol

C26H31NOS — CID 70686447

IUPAC1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
SMILESOC(CSCCCc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H31NOS/c28-26(22-29-18-10-17-23-11-4-1-5-12-23)21-27(19-24-13-6-2-7-14-24)20-25-15-8-3-9-16-25/h1-9,11-16,26,28H,10,17-22H2
InChIKeyQGARFVLVTMRRHJ-UHFFFAOYSA-N
MW405.61 g/mol
LogP5.42
Rot. Bonds12

About 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol

1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol (PubChem CID 70686447) has the molecular formula C26H31NOS and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
PubChem CID70686447
Molecular FormulaC26H31NOS
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC Name1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
SMILESOC(CSCCCc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H31NOS/c28-26(22-29-18-10-17-23-11-4-1-5-12-23)21-27(19-24-13-6-2-7-14-24)20-25-15-8-3-9-16-25/h1-9,11-16,26,28H,10,17-22H2
InChIKeyQGARFVLVTMRRHJ-UHFFFAOYSA-N
XLogP5.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol?
The IUPAC name of 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol (CID 70686447) is 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol is OC(CSCCCc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol?
The InChIKey is QGARFVLVTMRRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NOS/c28-26(22-29-18-10-17-23-11-4-1-5-12-23)21-27(19-24-13-6-2-7-14-24)20-25-15-8-3-9-16-25/h1-9,11-16,26,28H,10,17-22H2.
What are the key properties of 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol?
1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol has a molecular weight of 405.61 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol is sourced from PubChem (CID 70686447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).