3-[(2-amino-2-methylbutoxy)methyl]benzonitrile

C13H18N2O — CID 64574024

IUPAC3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
SMILESCCC(C)(N)COCc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-3-13(2,15)10-16-9-12-6-4-5-11(7-12)8-14/h4-7H,3,9-10,15H2,1-2H3
InChIKeyNZAHDDSNCLGJCV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.20
Rot. Bonds5

About 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile

3-[(2-amino-2-methylbutoxy)methyl]benzonitrile (PubChem CID 64574024) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
PubChem CID64574024
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
SMILESCCC(C)(N)COCc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-3-13(2,15)10-16-9-12-6-4-5-11(7-12)8-14/h4-7H,3,9-10,15H2,1-2H3
InChIKeyNZAHDDSNCLGJCV-UHFFFAOYSA-N
XLogP2.20
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-(methylaminomethoxymethyl)benzonitrile
CID 175011746
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 144882319
3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzonitrile
CID 22050298
2-(2-amino-2-methylbutoxy)pyridine-4-carbonitrile
CID 64571714
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
CID 57048018
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
3-(1-aminopropan-2-yloxymethyl)benzonitrile
CID 82352748
3-propylbenzonitrile
CID 18415311

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile (CID 64574024) is 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile is CCC(C)(N)COCc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile?
The InChIKey is NZAHDDSNCLGJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-13(2,15)10-16-9-12-6-4-5-11(7-12)8-14/h4-7H,3,9-10,15H2,1-2H3.
What are the key properties of 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile?
3-[(2-amino-2-methylbutoxy)methyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylbutoxy)methyl]benzonitrile is sourced from PubChem (CID 64574024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).