2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile

C14H20N2O — CID 82019956

IUPAC2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
SMILESCCCCNC(C#N)c1ccc(OCC)cc1
InChIInChI=1S/C14H20N2O/c1-3-5-10-16-14(11-15)12-6-8-13(9-7-12)17-4-2/h6-9,14,16H,3-5,10H2,1-2H3
InChIKeyVWRZLJYNZSHYLQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.04
Rot. Bonds7

About 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile

2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile (PubChem CID 82019956) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
PubChem CID82019956
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
SMILESCCCCNC(C#N)c1ccc(OCC)cc1
InChIInChI=1S/C14H20N2O/c1-3-5-10-16-14(11-15)12-6-8-13(9-7-12)17-4-2/h6-9,14,16H,3-5,10H2,1-2H3
InChIKeyVWRZLJYNZSHYLQ-UHFFFAOYSA-N
XLogP3.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetonitrile
CID 61005956
2-(4-ethoxyphenyl)-2-[2-(4-fluorophenyl)ethylamino]acetonitrile
CID 82019969
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84816571
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-(butylamino)-2-thiophen-3-ylacetonitrile
CID 84816606
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 84816576
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-(propan-2-ylamino)-2-(4-propoxyphenyl)acetonitrile
CID 55079162
2-(4-ethoxyphenyl)-2-(pentylamino)acetic acid
CID 82344794
2-ethoxy-2-(4-ethoxyphenyl)acetonitrile
CID 66072555

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile?
The IUPAC name of 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile (CID 82019956) is 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile is CCCCNC(C#N)c1ccc(OCC)cc1.
What is the InChIKey of 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile?
The InChIKey is VWRZLJYNZSHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-5-10-16-14(11-15)12-6-8-13(9-7-12)17-4-2/h6-9,14,16H,3-5,10H2,1-2H3.
What are the key properties of 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile?
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 82019956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).