3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile

C9H16N2O — CID 63296171

IUPAC3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile
SMILESCC(CC#N)NCC(O)C1CC1
InChIInChI=1S/C9H16N2O/c1-7(4-5-10)11-6-9(12)8-2-3-8/h7-9,11-12H,2-4,6H2,1H3
InChIKeyHGHGPGMIFKOLRI-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.65
Rot. Bonds5

About 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile

3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile (PubChem CID 63296171) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile
PubChem CID63296171
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile
SMILESCC(CC#N)NCC(O)C1CC1
InChIInChI=1S/C9H16N2O/c1-7(4-5-10)11-6-9(12)8-2-3-8/h7-9,11-12H,2-4,6H2,1H3
InChIKeyHGHGPGMIFKOLRI-UHFFFAOYSA-N
XLogP0.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
The IUPAC name of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile (CID 63296171) is 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile.
What is the SMILES notation for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
The canonical SMILES for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile is CC(CC#N)NCC(O)C1CC1.
What is the InChIKey of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
The InChIKey is HGHGPGMIFKOLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(4-5-10)11-6-9(12)8-2-3-8/h7-9,11-12H,2-4,6H2,1H3.
What are the key properties of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile?
3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]butanenitrile is sourced from PubChem (CID 63296171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).