2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile

C12H17N3O — CID 2755

IUPAC2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)NCC(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
InChIKeyBUXRLJCGHZZYNE-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.17
Rot. Bonds4

About 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile

2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile (PubChem CID 2755) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
PubChem CID2755
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)NCC(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
InChIKeyBUXRLJCGHZZYNE-UHFFFAOYSA-N
XLogP1.17
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile (CID 2755) is 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile is CC(C)NCC(O)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile?
The InChIKey is BUXRLJCGHZZYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3.
What are the key properties of 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile?
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 2755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).