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

C13H19N3O — CID 102624720

IUPAC2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
SMILESCC(O)C(C)(C)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C13H19N3O/c1-9(17)13(2,3)16-11-4-5-12(15)10(8-11)6-7-14/h4-5,8-9,16-17H,6,15H2,1-3H3
InChIKeyYHOKESRTNXCLQO-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.91
Rot. Bonds4

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

2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile (PubChem CID 102624720) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
PubChem CID102624720
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
SMILESCC(O)C(C)(C)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C13H19N3O/c1-9(17)13(2,3)16-11-4-5-12(15)10(8-11)6-7-14/h4-5,8-9,16-17H,6,15H2,1-3H3
InChIKeyYHOKESRTNXCLQO-UHFFFAOYSA-N
XLogP1.91
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.91
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-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[(1-methoxy-2-methylpropan-2-yl)amino]phenyl]acetonitrile
CID 102624681
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
CID 102624678
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
CID 102624557
2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
CID 102624567
2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
CID 106348212
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
CID 102623713
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860
2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile
CID 102624464

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile (CID 102624720) is 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile is CC(O)C(C)(C)Nc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile?
The InChIKey is YHOKESRTNXCLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9(17)13(2,3)16-11-4-5-12(15)10(8-11)6-7-14/h4-5,8-9,16-17H,6,15H2,1-3H3.
What are the key properties of 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile?
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).