3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol

C16H20BrNO2S — CID 119123927

IUPAC3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNCc1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C16H20BrNO2S/c17-14-4-1-3-13(11-14)16-6-5-15(20-16)12-18-7-10-21-9-2-8-19/h1,3-6,11,18-19H,2,7-10,12H2
InChIKeyNKTJLZAABIJIHY-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.91
Rot. Bonds9

About 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol

3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 119123927) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol
PubChem CID119123927
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC Name3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNCc1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C16H20BrNO2S/c17-14-4-1-3-13(11-14)16-6-5-15(20-16)12-18-7-10-21-9-2-8-19/h1,3-6,11,18-19H,2,7-10,12H2
InChIKeyNKTJLZAABIJIHY-UHFFFAOYSA-N
XLogP3.91
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol (CID 119123927) is 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol is OCCCSCCNCc1ccc(-c2cccc(Br)c2)o1.
What is the InChIKey of 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is NKTJLZAABIJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c17-14-4-1-3-13(11-14)16-6-5-15(20-16)12-18-7-10-21-9-2-8-19/h1,3-6,11,18-19H,2,7-10,12H2.
What are the key properties of 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 370.31 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(3-bromophenyl)furan-2-yl]methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 119123927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).