2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile

C12H16N2O — CID 84816576

IUPAC2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
SMILESCCCCNC(C#N)c1cccc(O)c1
InChIInChI=1S/C12H16N2O/c1-2-3-7-14-12(9-13)10-5-4-6-11(15)8-10/h4-6,8,12,14-15H,2-3,7H2,1H3
InChIKeyFHDPRQMHHVFILK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.35
Rot. Bonds5

About 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile

2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile (PubChem CID 84816576) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
PubChem CID84816576
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
SMILESCCCCNC(C#N)c1cccc(O)c1
InChIInChI=1S/C12H16N2O/c1-2-3-7-14-12(9-13)10-5-4-6-11(15)8-10/h4-6,8,12,14-15H,2-3,7H2,1H3
InChIKeyFHDPRQMHHVFILK-UHFFFAOYSA-N
XLogP2.35
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
2-(butylamino)-2-thiophen-3-ylacetonitrile
CID 84816606
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-anilino-2-(3-hydroxyphenyl)acetonitrile
CID 2771792
2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84816571
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
2-(3-hydroxyphenyl)-2-(2-methylanilino)acetonitrile
CID 54887489
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile (CID 84816576) is 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile is CCCCNC(C#N)c1cccc(O)c1.
What is the InChIKey of 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile?
The InChIKey is FHDPRQMHHVFILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-3-7-14-12(9-13)10-5-4-6-11(15)8-10/h4-6,8,12,14-15H,2-3,7H2,1H3.
What are the key properties of 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile?
2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 84816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).