2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide

C14H20N4O — CID 102624567

IUPAC2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H20N4O/c1-14(2,3)18-13(19)9-17-11-4-5-12(16)10(8-11)6-7-15/h4-5,8,17H,6,9,16H2,1-3H3,(H,18,19)
InChIKeyAQSUJAGYGPILSH-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.66
Rot. Bonds4

About 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide

2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide (PubChem CID 102624567) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
PubChem CID102624567
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H20N4O/c1-14(2,3)18-13(19)9-17-11-4-5-12(16)10(8-11)6-7-15/h4-5,8,17H,6,9,16H2,1-3H3,(H,18,19)
InChIKeyAQSUJAGYGPILSH-UHFFFAOYSA-N
XLogP1.66
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-amino-5-[[2-(tert-butylamino)-2-oxoethyl]amino]benzamide
CID 115357122
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[(1-methoxy-2-methylpropan-2-yl)amino]phenyl]acetonitrile
CID 102624681
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide?
The IUPAC name of 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide (CID 102624567) is 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CNc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide?
The InChIKey is AQSUJAGYGPILSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-14(2,3)18-13(19)9-17-11-4-5-12(16)10(8-11)6-7-15/h4-5,8,17H,6,9,16H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide?
2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide has a molecular weight of 260.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide is sourced from PubChem (CID 102624567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).