2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride

C12H16ClNO3 — CID 39260609

IUPAC2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)c(OCCN(C)C)c1
InChIInChI=1S/C12H16ClNO3/c1-14(2)6-7-17-11-8-9(16-3)4-5-10(11)12(13)15/h4-5,8H,6-7H2,1-3H3
InChIKeyMMAMAJDHLXQOJK-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride

2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride (PubChem CID 39260609) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
PubChem CID39260609
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)c(OCCN(C)C)c1
InChIInChI=1S/C12H16ClNO3/c1-14(2)6-7-17-11-8-9(16-3)4-5-10(11)12(13)15/h4-5,8H,6-7H2,1-3H3
InChIKeyMMAMAJDHLXQOJK-UHFFFAOYSA-N
XLogP2.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl]amino]acetic acid
CID 39293694
S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
CID 172819160
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
CID 171512788
1-[2-[2-(diethylamino)ethoxy]-4-methoxyphenyl]ethanone
CID 82002145
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate
CID 58307247
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
CID 174777244
ethane;2-(3-methoxy-4-methylphenoxy)-N,N-dimethylethanamine
CID 144693051
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-fluoro-4-methoxybenzamide
CID 87006864
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride (CID 39260609) is 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride is COc1ccc(C(=O)Cl)c(OCCN(C)C)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride?
The InChIKey is MMAMAJDHLXQOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(2)6-7-17-11-8-9(16-3)4-5-10(11)12(13)15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride?
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride has a molecular weight of 257.72 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride is sourced from PubChem (CID 39260609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).