2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile

C12H17N3O — CID 102624703

IUPAC2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
SMILESCCC(O)CNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H17N3O/c1-2-11(16)8-15-10-3-4-12(14)9(7-10)5-6-13/h3-4,7,11,15-16H,2,5,8,14H2,1H3
InChIKeyYNVKBGMUIOGVRE-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.52
Rot. Bonds5

About 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile

2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile (PubChem CID 102624703) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
PubChem CID102624703
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
SMILESCCC(O)CNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H17N3O/c1-2-11(16)8-15-10-3-4-12(14)9(7-10)5-6-13/h3-4,7,11,15-16H,2,5,8,14H2,1H3
InChIKeyYNVKBGMUIOGVRE-UHFFFAOYSA-N
XLogP1.52
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.52
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-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
CID 102624557
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
CID 102624567
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile (CID 102624703) is 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile is CCC(O)CNc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile?
The InChIKey is YNVKBGMUIOGVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-11(16)8-15-10-3-4-12(14)9(7-10)5-6-13/h3-4,7,11,15-16H,2,5,8,14H2,1H3.
What are the key properties of 2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile?
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.52, 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-(2-hydroxybutylamino)phenyl]acetonitrile is sourced from PubChem (CID 102624703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).