2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile

C9H15ClN2O — CID 102862459

IUPAC2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile
SMILESN#CC(Cl)CN(CCO)C1CCC1
InChIInChI=1S/C9H15ClN2O/c10-8(6-11)7-12(4-5-13)9-2-1-3-9/h8-9,13H,1-5,7H2
InChIKeyWHKYPBKUWDUWJQ-UHFFFAOYSA-N
MW202.68 g/mol
LogP0.96
Rot. Bonds5

About 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile

2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile (PubChem CID 102862459) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile
PubChem CID102862459
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile
SMILESN#CC(Cl)CN(CCO)C1CCC1
InChIInChI=1S/C9H15ClN2O/c10-8(6-11)7-12(4-5-13)9-2-1-3-9/h8-9,13H,1-5,7H2
InChIKeyWHKYPBKUWDUWJQ-UHFFFAOYSA-N
XLogP0.96
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[cyclobutyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 102867765
2-[cyclohexyl(2,2-difluoroethyl)amino]ethanol
CID 62016408
2-[cyclohexyl(2-ethylbutyl)amino]ethanol
CID 82930046
2-[cyclohexyl(2-hydroxyethyl)amino]ethanol;nickel
CID 88833532
2-[cyclopentyl(2-methylpentyl)amino]ethanol
CID 62266267
2-[(2-bromo-3,3,3-trifluoropropyl)-cyclopentylamino]ethanol
CID 64758568
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
2-[cyclobutyl(2-hydroxyethyl)amino]cyclopentane-1-carbonitrile
CID 102862438
2-[3-chloropropyl(cyclopentyl)amino]ethanol
CID 55208194
4-[cyclohexyl(2-hydroxyethyl)amino]-3-hydroxybutanoic acid
CID 82770886
4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
CID 110906642
2-[2-chloroprop-2-enyl(cyclopentyl)amino]ethanol
CID 62014468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile?
The IUPAC name of 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile (CID 102862459) is 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile.
What is the SMILES notation for 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile?
The canonical SMILES for 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile is N#CC(Cl)CN(CCO)C1CCC1.
What is the InChIKey of 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile?
The InChIKey is WHKYPBKUWDUWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c10-8(6-11)7-12(4-5-13)9-2-1-3-9/h8-9,13H,1-5,7H2.
What are the key properties of 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile?
2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile has a molecular weight of 202.68 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[cyclobutyl(2-hydroxyethyl)amino]propanenitrile is sourced from PubChem (CID 102862459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).