2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile

C12H22N2OS — CID 63856336

IUPAC2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile
SMILESCOCCCSCCC(C)(C#N)NC1CC1
InChIInChI=1S/C12H22N2OS/c1-12(10-13,14-11-4-5-11)6-9-16-8-3-7-15-2/h11,14H,3-9H2,1-2H3
InChIKeyKLOAHLXBZDODDS-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.18
Rot. Bonds9

About 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile

2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile (PubChem CID 63856336) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile
PubChem CID63856336
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile
SMILESCOCCCSCCC(C)(C#N)NC1CC1
InChIInChI=1S/C12H22N2OS/c1-12(10-13,14-11-4-5-11)6-9-16-8-3-7-15-2/h11,14H,3-9H2,1-2H3
InChIKeyKLOAHLXBZDODDS-UHFFFAOYSA-N
XLogP2.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile (CID 63856336) is 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile is COCCCSCCC(C)(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile?
The InChIKey is KLOAHLXBZDODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(10-13,14-11-4-5-11)6-9-16-8-3-7-15-2/h11,14H,3-9H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile?
2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile has a molecular weight of 242.39 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile is sourced from PubChem (CID 63856336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).