2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile

C12H16N2O — CID 111543401

IUPAC2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile
SMILESCCC(CO)N(CC#N)c1ccccc1
InChIInChI=1S/C12H16N2O/c1-2-11(10-15)14(9-8-13)12-6-4-3-5-7-12/h3-7,11,15H,2,9-10H2,1H3
InChIKeyBJFAGGUAHDWAFT-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.79
Rot. Bonds5

About 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile

2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile (PubChem CID 111543401) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile
PubChem CID111543401
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile
SMILESCCC(CO)N(CC#N)c1ccccc1
InChIInChI=1S/C12H16N2O/c1-2-11(10-15)14(9-8-13)12-6-4-3-5-7-12/h3-7,11,15H,2,9-10H2,1H3
InChIKeyBJFAGGUAHDWAFT-UHFFFAOYSA-N
XLogP1.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile?
The IUPAC name of 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile (CID 111543401) is 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile.
What is the SMILES notation for 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile?
The canonical SMILES for 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile is CCC(CO)N(CC#N)c1ccccc1.
What is the InChIKey of 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile?
The InChIKey is BJFAGGUAHDWAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-11(10-15)14(9-8-13)12-6-4-3-5-7-12/h3-7,11,15H,2,9-10H2,1H3.
What are the key properties of 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile?
2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-hydroxybutan-2-yl)anilino]acetonitrile is sourced from PubChem (CID 111543401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).