2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide

C16H21NO2 — CID 47144757

IUPAC2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H21NO2/c1-6-10-17-15(18)12(2)19-14-9-7-8-13(11-14)16(3,4)5/h1,7-9,11-12H,10H2,2-5H3,(H,17,18)
InChIKeyBDHRMRQUBJKZGI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.50
Rot. Bonds4

About 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide

2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide (PubChem CID 47144757) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
PubChem CID47144757
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H21NO2/c1-6-10-17-15(18)12(2)19-14-9-7-8-13(11-14)16(3,4)5/h1,7-9,11-12H,10H2,2-5H3,(H,17,18)
InChIKeyBDHRMRQUBJKZGI-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 43504220
N-(3-amino-2-methylpropyl)-2-(3-tert-butylphenoxy)propanamide;hydrochloride
CID 119995526
N-[4-[2-(3-tert-butylphenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 55770987
2-(3-bromophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 84584773
N-(2,2-diphenylpropyl)-2-(3-methylphenoxy)propanamide
CID 18272008
methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate
CID 60559643
2-(3-tert-butylphenoxy)-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 112786159
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676520
2-[2-(3-tert-butylphenoxy)propanoyl-methylamino]acetic acid
CID 119172411
2-(3-tert-butylphenoxy)-N-[3-(propanoylamino)phenyl]propanamide
CID 55774306
2-(7-hydroxynaphthalen-2-yl)oxy-N-prop-2-ynylpropanamide
CID 43326439
2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915575

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide (CID 47144757) is 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is BDHRMRQUBJKZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-6-10-17-15(18)12(2)19-14-9-7-8-13(11-14)16(3,4)5/h1,7-9,11-12H,10H2,2-5H3,(H,17,18).
What are the key properties of 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide?
2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 259.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 47144757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).