2-amino-3-(3-tert-butylphenoxy)benzonitrile

C17H18N2O — CID 104717204

IUPAC2-amino-3-(3-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1cccc(Oc2cccc(C#N)c2N)c1
InChIInChI=1S/C17H18N2O/c1-17(2,3)13-7-5-8-14(10-13)20-15-9-4-6-12(11-18)16(15)19/h4-10H,19H2,1-3H3
InChIKeySZBKXDYMDSYWOX-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.23
Rot. Bonds2

About 2-amino-3-(3-tert-butylphenoxy)benzonitrile

2-amino-3-(3-tert-butylphenoxy)benzonitrile (PubChem CID 104717204) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-amino-3-(3-tert-butylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-tert-butylphenoxy)benzonitrile
PubChem CID104717204
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-amino-3-(3-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1cccc(Oc2cccc(C#N)c2N)c1
InChIInChI=1S/C17H18N2O/c1-17(2,3)13-7-5-8-14(10-13)20-15-9-4-6-12(11-18)16(15)19/h4-10H,19H2,1-3H3
InChIKeySZBKXDYMDSYWOX-UHFFFAOYSA-N
XLogP4.23
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
2-amino-3-[3-(dimethylamino)phenoxy]benzonitrile
CID 104717231
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
2-(3-tert-butylphenoxy)-4-methylaniline
CID 26189582
2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
CID 104717183
2-amino-3-(2-chlorophenoxy)benzonitrile
CID 104717133
4-(2-amino-3-cyanophenoxy)benzamide
CID 104717169
2-(3-tert-butylphenoxy)-5-chloroaniline
CID 26189308
2-amino-3-ethoxybenzonitrile
CID 82014474
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-tert-butylphenoxy)benzonitrile?
The IUPAC name of 2-amino-3-(3-tert-butylphenoxy)benzonitrile (CID 104717204) is 2-amino-3-(3-tert-butylphenoxy)benzonitrile.
What is the SMILES notation for 2-amino-3-(3-tert-butylphenoxy)benzonitrile?
The canonical SMILES for 2-amino-3-(3-tert-butylphenoxy)benzonitrile is CC(C)(C)c1cccc(Oc2cccc(C#N)c2N)c1.
What is the InChIKey of 2-amino-3-(3-tert-butylphenoxy)benzonitrile?
The InChIKey is SZBKXDYMDSYWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2,3)13-7-5-8-14(10-13)20-15-9-4-6-12(11-18)16(15)19/h4-10H,19H2,1-3H3.
What are the key properties of 2-amino-3-(3-tert-butylphenoxy)benzonitrile?
2-amino-3-(3-tert-butylphenoxy)benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-tert-butylphenoxy)benzonitrile is sourced from PubChem (CID 104717204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).