2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile

C18H20N2O — CID 102624898

IUPAC2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
SMILESCC(C)(C)c1cccc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C18H20N2O/c1-18(2,3)14-5-4-6-15(12-14)21-16-7-8-17(20)13(11-16)9-10-19/h4-8,11-12H,9,20H2,1-3H3
InChIKeyKJKVAXSHLGCBOM-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.42
Rot. Bonds3

About 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile

2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile (PubChem CID 102624898) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
PubChem CID102624898
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile
SMILESCC(C)(C)c1cccc(Oc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C18H20N2O/c1-18(2,3)14-5-4-6-15(12-14)21-16-7-8-17(20)13(11-16)9-10-19/h4-8,11-12H,9,20H2,1-3H3
InChIKeyKJKVAXSHLGCBOM-UHFFFAOYSA-N
XLogP4.42
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
CID 102624933
3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
CID 102624859
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
3-[4-amino-3-(cyanomethyl)phenoxy]-5-methoxybenzonitrile
CID 103566390
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966
2-[2-amino-5-(2-chlorophenoxy)phenyl]acetonitrile
CID 102624818
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
CID 116996664
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-[2-amino-5-(2-methoxy-4-methylphenoxy)phenyl]acetonitrile
CID 102624837

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile (CID 102624898) is 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile is CC(C)(C)c1cccc(Oc2ccc(N)c(CC#N)c2)c1.
What is the InChIKey of 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile?
The InChIKey is KJKVAXSHLGCBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(2,3)14-5-4-6-15(12-14)21-16-7-8-17(20)13(11-16)9-10-19/h4-8,11-12H,9,20H2,1-3H3.
What are the key properties of 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile?
2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-tert-butylphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 102624898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).