2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide

C16H23N3O2 — CID 63055877

IUPAC2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)NCc1cccc(OCC(=O)NCCC#N)c1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)19-11-13-6-4-7-14(10-13)21-12-15(20)18-9-5-8-17/h4,6-7,10,19H,5,9,11-12H2,1-3H3,(H,18,20)
InChIKeyVOVPAVBMEMKIBN-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.98
Rot. Bonds7

About 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide

2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 63055877) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID63055877
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)NCc1cccc(OCC(=O)NCCC#N)c1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)19-11-13-6-4-7-14(10-13)21-12-15(20)18-9-5-8-17/h4,6-7,10,19H,5,9,11-12H2,1-3H3,(H,18,20)
InChIKeyVOVPAVBMEMKIBN-UHFFFAOYSA-N
XLogP1.98
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702
2-[3-[(tert-butylamino)methyl]phenoxy]-N-ethylacetamide
CID 63057746
N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
CID 24700275
2-[3-(methylaminomethyl)phenoxy]-N-propylacetamide
CID 43278288
N-(2-cyanoethyl)-2-[3-[1-(ethylamino)ethyl]phenoxy]acetamide
CID 60883645
N-(cyanomethyl)-2-[3-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 63057420
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
3-(tert-butylamino)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 60872199
2-[3-(hydroxymethyl)phenoxy]-N-propylacetamide
CID 28561994
2-(tert-butylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 112730361
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide (CID 63055877) is 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide is CC(C)(C)NCc1cccc(OCC(=O)NCCC#N)c1.
What is the InChIKey of 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is VOVPAVBMEMKIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)19-11-13-6-4-7-14(10-13)21-12-15(20)18-9-5-8-17/h4,6-7,10,19H,5,9,11-12H2,1-3H3,(H,18,20).
What are the key properties of 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 289.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 63055877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).