2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile

C13H19N3O — CID 114985453

IUPAC2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
SMILESCC(C)[C@@H](CO)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C13H19N3O/c1-9(2)13(8-17)16-11-3-4-12(15)10(7-11)5-6-14/h3-4,7,9,13,16-17H,5,8,15H2,1-2H3/t13-/m1/s1
InChIKeyZCZRYMZPTSZEMX-CYBMUJFWSA-N
MW233.31 g/mol
LogP1.76
Rot. Bonds5

About 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile

2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile (PubChem CID 114985453) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
PubChem CID114985453
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
SMILESCC(C)[C@@H](CO)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C13H19N3O/c1-9(2)13(8-17)16-11-3-4-12(15)10(7-11)5-6-14/h3-4,7,9,13,16-17H,5,8,15H2,1-2H3/t13-/m1/s1
InChIKeyZCZRYMZPTSZEMX-CYBMUJFWSA-N
XLogP1.76
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
CID 106348212
2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
CID 102624678
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
CID 102623713
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
CID 102624567
2-[2-amino-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]phenyl]acetonitrile
CID 102624625
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile (CID 114985453) is 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile is CC(C)[C@@H](CO)Nc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile?
The InChIKey is ZCZRYMZPTSZEMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9(2)13(8-17)16-11-3-4-12(15)10(7-11)5-6-14/h3-4,7,9,13,16-17H,5,8,15H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile?
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 114985453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).