2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile

C14H19N3O — CID 102624003

IUPAC2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile
SMILESCC1(C)COCCN1c1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H19N3O/c1-14(2)10-18-8-7-17(14)12-3-4-13(16)11(9-12)5-6-15/h3-4,9H,5,7-8,10,16H2,1-2H3
InChIKeyPKAMWEKXOAOTGF-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.95
Rot. Bonds2

About 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile

2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile (PubChem CID 102624003) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile
PubChem CID102624003
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile
SMILESCC1(C)COCCN1c1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H19N3O/c1-14(2)10-18-8-7-17(14)12-3-4-13(16)11(9-12)5-6-15/h3-4,9H,5,7-8,10,16H2,1-2H3
InChIKeyPKAMWEKXOAOTGF-UHFFFAOYSA-N
XLogP1.95
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile (CID 102624003) is 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile is CC1(C)COCCN1c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile?
The InChIKey is PKAMWEKXOAOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2)10-18-8-7-17(14)12-3-4-13(16)11(9-12)5-6-15/h3-4,9H,5,7-8,10,16H2,1-2H3.
What are the key properties of 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile?
2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,3-dimethylmorpholin-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 102624003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).