4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile

C13H18N2OS — CID 111104955

IUPAC4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCSCCCO)cc1
InChIInChI=1S/C13H18N2OS/c14-10-12-2-4-13(5-3-12)11-15-6-9-17-8-1-7-16/h2-5,15-16H,1,6-9,11H2
InChIKeyQRZOCTOZVZWPOY-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.76
Rot. Bonds8

About 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile

4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile (PubChem CID 111104955) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
PubChem CID111104955
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCSCCCO)cc1
InChIInChI=1S/C13H18N2OS/c14-10-12-2-4-13(5-3-12)11-15-6-9-17-8-1-7-16/h2-5,15-16H,1,6-9,11H2
InChIKeyQRZOCTOZVZWPOY-UHFFFAOYSA-N
XLogP1.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.76
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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Related Compounds

4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
3-[2-[(3,4-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649163
3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 111434688
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
3-[2-[(3,5-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649025
3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
CID 115616098
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile (CID 111104955) is 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile is N#Cc1ccc(CNCCSCCCO)cc1.
What is the InChIKey of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile?
The InChIKey is QRZOCTOZVZWPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-10-12-2-4-13(5-3-12)11-15-6-9-17-8-1-7-16/h2-5,15-16H,1,6-9,11H2.
What are the key properties of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile?
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile has a molecular weight of 250.37 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 111104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).