2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile

C10H18N2OS — CID 63053345

IUPAC2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSCCC(C#N)NC1CC1
InChIInChI=1S/C10H18N2OS/c1-13-5-7-14-6-4-10(8-11)12-9-2-3-9/h9-10,12H,2-7H2,1H3
InChIKeyAELYCKVSGKNWPO-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.40
Rot. Bonds8

About 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile

2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile (PubChem CID 63053345) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
PubChem CID63053345
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSCCC(C#N)NC1CC1
InChIInChI=1S/C10H18N2OS/c1-13-5-7-14-6-4-10(8-11)12-9-2-3-9/h9-10,12H,2-7H2,1H3
InChIKeyAELYCKVSGKNWPO-UHFFFAOYSA-N
XLogP1.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.40
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-(2-methoxyethylsulfanyl)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile (CID 63053345) is 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile is COCCSCCC(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
The InChIKey is AELYCKVSGKNWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-13-5-7-14-6-4-10(8-11)12-9-2-3-9/h9-10,12H,2-7H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile has a molecular weight of 214.33 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 63053345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).