2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile

C14H20N2O — CID 102624966

IUPAC2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
SMILESCC(C)(C)CCOc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H20N2O/c1-14(2,3)7-9-17-12-4-5-13(16)11(10-12)6-8-15/h4-5,10H,6-7,9,16H2,1-3H3
InChIKeyPEJUBBFXVXNDNE-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile

2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile (PubChem CID 102624966) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
PubChem CID102624966
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
SMILESCC(C)(C)CCOc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H20N2O/c1-14(2,3)7-9-17-12-4-5-13(16)11(10-12)6-8-15/h4-5,10H,6-7,9,16H2,1-3H3
InChIKeyPEJUBBFXVXNDNE-UHFFFAOYSA-N
XLogP3.15
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethylbutoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile (CID 102624966) is 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile is CC(C)(C)CCOc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile?
The InChIKey is PEJUBBFXVXNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)7-9-17-12-4-5-13(16)11(10-12)6-8-15/h4-5,10H,6-7,9,16H2,1-3H3.
What are the key properties of 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile?
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile is sourced from PubChem (CID 102624966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).