4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile

C11H22N2OS — CID 106310264

IUPAC4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCCSCCCO
InChIInChI=1S/C11H22N2OS/c1-11(2,10-12)4-5-13-6-9-15-8-3-7-14/h13-14H,3-9H2,1-2H3
InChIKeyRGGCDCRRPRSWOW-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.63
Rot. Bonds9

About 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile

4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile (PubChem CID 106310264) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
PubChem CID106310264
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCCSCCCO
InChIInChI=1S/C11H22N2OS/c1-11(2,10-12)4-5-13-6-9-15-8-3-7-14/h13-14H,3-9H2,1-2H3
InChIKeyRGGCDCRRPRSWOW-UHFFFAOYSA-N
XLogP1.63
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.63
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

6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566
2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
CID 106428735
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile
CID 106428439
6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propylamino)hexanenitrile
CID 66128529
5-[2-(2-hydroxyethoxy)ethylamino]-2,2-dimethylpentanenitrile
CID 65254266
4-(hexylamino)-2,2-dimethylbutanenitrile
CID 65253637
3-[2-(hexylamino)ethylsulfanyl]propan-1-ol
CID 106309422
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
4-[3-(diethylamino)propylamino]-2,2-dimethylbutanenitrile
CID 65248790

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile (CID 106310264) is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNCCSCCCO.
What is the InChIKey of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile?
The InChIKey is RGGCDCRRPRSWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(2,10-12)4-5-13-6-9-15-8-3-7-14/h13-14H,3-9H2,1-2H3.
What are the key properties of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile?
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile has a molecular weight of 230.38 g/mol, XLogP of 1.63, 9 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]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 106310264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).