4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile

C9H16N2O — CID 63298857

IUPAC4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile
SMILESN#CCCCNCC(O)C1CC1
InChIInChI=1S/C9H16N2O/c10-5-1-2-6-11-7-9(12)8-3-4-8/h8-9,11-12H,1-4,6-7H2
InChIKeyZZMWDGAWLCXOOW-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.65
Rot. Bonds6

About 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile

4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile (PubChem CID 63298857) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile
PubChem CID63298857
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile
SMILESN#CCCCNCC(O)C1CC1
InChIInChI=1S/C9H16N2O/c10-5-1-2-6-11-7-9(12)8-3-4-8/h8-9,11-12H,1-4,6-7H2
InChIKeyZZMWDGAWLCXOOW-UHFFFAOYSA-N
XLogP0.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
The IUPAC name of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile (CID 63298857) is 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile.
What is the SMILES notation for 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
The canonical SMILES for 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile is N#CCCCNCC(O)C1CC1.
What is the InChIKey of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
The InChIKey is ZZMWDGAWLCXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c10-5-1-2-6-11-7-9(12)8-3-4-8/h8-9,11-12H,1-4,6-7H2.
What are the key properties of 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile is sourced from PubChem (CID 63298857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).