2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide

C15H21ClN2O2 — CID 4165286

IUPAC2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
SMILESCC(=NNC(=O)C(C)Oc1ccc(Cl)cc1C)C(C)C
InChIInChI=1S/C15H21ClN2O2/c1-9(2)11(4)17-18-15(19)12(5)20-14-7-6-13(16)8-10(14)3/h6-9,12H,1-5H3,(H,18,19)
InChIKeyDJPAMOWXUDYQOH-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.56
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide

2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide (PubChem CID 4165286) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
PubChem CID4165286
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
SMILESCC(=NNC(=O)C(C)Oc1ccc(Cl)cc1C)C(C)C
InChIInChI=1S/C15H21ClN2O2/c1-9(2)11(4)17-18-15(19)12(5)20-14-7-6-13(16)8-10(14)3/h6-9,12H,1-5H3,(H,18,19)
InChIKeyDJPAMOWXUDYQOH-UHFFFAOYSA-N
XLogP3.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[1-(2-chlorophenyl)ethylideneamino]propanamide
CID 3390414
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3534165
2-(4-chloro-2-methylphenoxy)-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 5122020
N-[1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 4527145
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3405281
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 7036505
2-(4-chloro-2-methylphenoxy)-N-[1-(2-hydroxyphenyl)propylideneamino]propanamide
CID 4139864
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
(2R)-2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 8709004

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide (CID 4165286) is 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide is CC(=NNC(=O)C(C)Oc1ccc(Cl)cc1C)C(C)C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide?
The InChIKey is DJPAMOWXUDYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-9(2)11(4)17-18-15(19)12(5)20-14-7-6-13(16)8-10(14)3/h6-9,12H,1-5H3,(H,18,19).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide?
2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide has a molecular weight of 296.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide is sourced from PubChem (CID 4165286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).