3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile

C14H20N2O — CID 105057999

IUPAC3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC(C)(CO)c1ccccc1
InChIInChI=1S/C14H20N2O/c1-3-13(9-10-15)16-14(2,11-17)12-7-5-4-6-8-12/h4-8,13,16-17H,3,9,11H2,1-2H3
InChIKeyLKHMKUUQEYEZHH-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.18
Rot. Bonds6

About 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile

3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile (PubChem CID 105057999) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile
PubChem CID105057999
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC(C)(CO)c1ccccc1
InChIInChI=1S/C14H20N2O/c1-3-13(9-10-15)16-14(2,11-17)12-7-5-4-6-8-12/h4-8,13,16-17H,3,9,11H2,1-2H3
InChIKeyLKHMKUUQEYEZHH-UHFFFAOYSA-N
XLogP2.18
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(methylamino)-2-phenylpropan-1-ol
CID 93471124
2-(2-methylbutylamino)-2-phenylpropan-1-ol
CID 115687949
5-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 115670388
2-(2-hydroxyethylamino)-2-phenylpropan-1-ol
CID 115674879
ethyl 2-[(1-hydroxy-2-phenylpropan-2-yl)amino]propanoate
CID 105057990
2-[(1-hydroxy-2-phenylpropan-2-yl)amino]-N-pentylpropanamide
CID 105057949
2-(3-methylbutylamino)-2-phenylpropan-1-ol
CID 115619641
3-[1-[2-(trifluoromethyl)phenyl]ethylamino]pentanenitrile
CID 62647462
2-amino-1-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2-pyrimidin-2-ylpropan-1-ol
CID 175093389
2-[(1-hydroxy-2-phenylpropan-2-yl)amino]-N-pentan-2-ylpropanamide
CID 105057950
N-(1-hydroxy-2-phenylpropan-2-yl)-3-methylpentanamide
CID 105058924
N-(1-hydroxy-2-phenylpropan-2-yl)propanamide
CID 105058812

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile?
The IUPAC name of 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile (CID 105057999) is 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile.
What is the SMILES notation for 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile?
The canonical SMILES for 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile is CCC(CC#N)NC(C)(CO)c1ccccc1.
What is the InChIKey of 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile?
The InChIKey is LKHMKUUQEYEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-13(9-10-15)16-14(2,11-17)12-7-5-4-6-8-12/h4-8,13,16-17H,3,9,11H2,1-2H3.
What are the key properties of 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile?
3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanenitrile is sourced from PubChem (CID 105057999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).