4-(2-chloro-4-formylphenoxy)-N-methylbutanamide

C12H14ClNO3 — CID 63890999

IUPAC4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-14-12(16)3-2-6-17-11-5-4-9(8-15)7-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)
InChIKeyJODOTIXSZWONPS-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.06
Rot. Bonds6

About 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide

4-(2-chloro-4-formylphenoxy)-N-methylbutanamide (PubChem CID 63890999) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide.

Molecular Properties

Compound Name4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
PubChem CID63890999
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-14-12(16)3-2-6-17-11-5-4-9(8-15)7-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)
InChIKeyJODOTIXSZWONPS-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-formylphenoxy)pentanehydrazide
CID 55214580
4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63889885
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
CID 169132785
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536
3-chloro-4-(2-oxopentoxy)benzaldehyde
CID 62044503

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide?
The IUPAC name of 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide (CID 63890999) is 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide.
What is the SMILES notation for 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide?
The canonical SMILES for 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide is CNC(=O)CCCOc1ccc(C=O)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide?
The InChIKey is JODOTIXSZWONPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14-12(16)3-2-6-17-11-5-4-9(8-15)7-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H,14,16).
What are the key properties of 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide?
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide has a molecular weight of 255.70 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-formylphenoxy)-N-methylbutanamide is sourced from PubChem (CID 63890999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).