2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol

C19H31NOS — CID 3048818

IUPAC2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol
SMILESCCCCSCCCNC(C)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H31NOS/c1-3-4-12-22-13-6-11-20-15(2)19(21)18-10-9-16-7-5-8-17(16)14-18/h9-10,14-15,19-21H,3-8,11-13H2,1-2H3
InChIKeyGEJFDWHNCCAFQD-UHFFFAOYSA-N
MW321.53 g/mol
LogP4.11
Rot. Bonds10

About 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol

2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol (PubChem CID 3048818) has the molecular formula C19H31NOS and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol.

Molecular Properties

Compound Name2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol
PubChem CID3048818
Molecular FormulaC19H31NOS
Molecular Weight321.53 g/mol
Exact Mass321.21
IUPAC Name2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol
SMILESCCCCSCCCNC(C)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H31NOS/c1-3-4-12-22-13-6-11-20-15(2)19(21)18-10-9-16-7-5-8-17(16)14-18/h9-10,14-15,19-21H,3-8,11-13H2,1-2H3
InChIKeyGEJFDWHNCCAFQD-UHFFFAOYSA-N
XLogP4.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
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 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol?
The IUPAC name of 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol (CID 3048818) is 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol.
What is the SMILES notation for 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol?
The canonical SMILES for 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol is CCCCSCCCNC(C)C(O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol?
The InChIKey is GEJFDWHNCCAFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NOS/c1-3-4-12-22-13-6-11-20-15(2)19(21)18-10-9-16-7-5-8-17(16)14-18/h9-10,14-15,19-21H,3-8,11-13H2,1-2H3.
What are the key properties of 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol?
2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol has a molecular weight of 321.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol is sourced from PubChem (CID 3048818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).