4-(2-chloro-6-formylphenoxy)-N-methylbutanamide

C12H14ClNO3 — CID 112611484

IUPAC4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(Cl)cccc1C=O
InChIInChI=1S/C12H14ClNO3/c1-14-11(16)6-3-7-17-12-9(8-15)4-2-5-10(12)13/h2,4-5,8H,3,6-7H2,1H3,(H,14,16)
InChIKeyFRXZRXAXDLQQTF-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.06
Rot. Bonds6

About 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide

4-(2-chloro-6-formylphenoxy)-N-methylbutanamide (PubChem CID 112611484) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide.

Molecular Properties

Compound Name4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
PubChem CID112611484
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(Cl)cccc1C=O
InChIInChI=1S/C12H14ClNO3/c1-14-11(16)6-3-7-17-12-9(8-15)4-2-5-10(12)13/h2,4-5,8H,3,6-7H2,1H3,(H,14,16)
InChIKeyFRXZRXAXDLQQTF-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

3-(2-chloro-6-formylphenoxy)-N-methylpropanamide
CID 112611514
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
2-(2-chloro-6-formylphenoxy)-N-(3-methoxypropyl)acetamide
CID 112611471
2-(2-chloro-6-formylphenoxy)acetic acid
CID 91570731
2-(2-chloro-6-formylphenoxy)acetamide
CID 112611424
3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 112611214
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
CID 113277276
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
3-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]-N-methylpropanamide
CID 115954742
N-(4-bromophenyl)-2-(2-chloro-6-formylphenoxy)acetamide
CID 115955676

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide?
The IUPAC name of 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide (CID 112611484) is 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide.
What is the SMILES notation for 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide?
The canonical SMILES for 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide is CNC(=O)CCCOc1c(Cl)cccc1C=O.
What is the InChIKey of 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide?
The InChIKey is FRXZRXAXDLQQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14-11(16)6-3-7-17-12-9(8-15)4-2-5-10(12)13/h2,4-5,8H,3,6-7H2,1H3,(H,14,16).
What are the key properties of 4-(2-chloro-6-formylphenoxy)-N-methylbutanamide?
4-(2-chloro-6-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-6-formylphenoxy)-N-methylbutanamide is sourced from PubChem (CID 112611484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).