2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile

C13H18N2OS — CID 106305976

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCCSCCCO)c1
InChIInChI=1S/C13H18N2OS/c1-11-3-4-12(10-14)13(9-11)15-5-8-17-7-2-6-16/h3-4,9,15-16H,2,5-8H2,1H3
InChIKeyLUMLPJPXNAASOQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.39
Rot. Bonds7

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile

2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile (PubChem CID 106305976) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile
PubChem CID106305976
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCCSCCCO)c1
InChIInChI=1S/C13H18N2OS/c1-11-3-4-12(10-14)13(9-11)15-5-8-17-7-2-6-16/h3-4,9,15-16H,2,5-8H2,1H3
InChIKeyLUMLPJPXNAASOQ-UHFFFAOYSA-N
XLogP2.39
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.39
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

2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylbenzonitrile
CID 114127687
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide
CID 106338578
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
3-[2-(2-amino-3-methylanilino)ethylsulfanyl]propan-1-ol
CID 106309057

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile (CID 106305976) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NCCSCCCO)c1.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile?
The InChIKey is LUMLPJPXNAASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-11-3-4-12(10-14)13(9-11)15-5-8-17-7-2-6-16/h3-4,9,15-16H,2,5-8H2,1H3.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile is sourced from PubChem (CID 106305976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).