butan-1-amine;3,4-dimethoxybenzoyl chloride

C13H20ClNO3 — CID 159626817

IUPACbutan-1-amine;3,4-dimethoxybenzoyl chloride
SMILESCCCCN.COc1ccc(C(=O)Cl)cc1OC
InChIInChI=1S/C9H9ClO3.C4H11N/c1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-3-4-5/h3-5H,1-2H3;2-5H2,1H3
InChIKeyMOPHJQMCRDKLFW-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.83
Rot. Bonds5

About butan-1-amine;3,4-dimethoxybenzoyl chloride

butan-1-amine;3,4-dimethoxybenzoyl chloride (PubChem CID 159626817) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is butan-1-amine;3,4-dimethoxybenzoyl chloride.

Molecular Properties

Compound Namebutan-1-amine;3,4-dimethoxybenzoyl chloride
PubChem CID159626817
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Namebutan-1-amine;3,4-dimethoxybenzoyl chloride
SMILESCCCCN.COc1ccc(C(=O)Cl)cc1OC
InChIInChI=1S/C9H9ClO3.C4H11N/c1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-3-4-5/h3-5H,1-2H3;2-5H2,1H3
InChIKeyMOPHJQMCRDKLFW-UHFFFAOYSA-N
XLogP2.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4-methoxybenzoyl chloride
CID 15733507
4-butoxy-3-methoxybenzamide
CID 47102628
4-methoxy-3-pentan-3-yloxybenzoyl chloride
CID 21187835
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
4-methoxy-3-pentoxybenzamide
CID 82041442
N-(5-amino-2,2-dimethylpentyl)-3,4-dimethoxybenzamide
CID 106141080
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;3,4-dimethoxybenzoyl chloride?
The IUPAC name of butan-1-amine;3,4-dimethoxybenzoyl chloride (CID 159626817) is butan-1-amine;3,4-dimethoxybenzoyl chloride.
What is the SMILES notation for butan-1-amine;3,4-dimethoxybenzoyl chloride?
The canonical SMILES for butan-1-amine;3,4-dimethoxybenzoyl chloride is CCCCN.COc1ccc(C(=O)Cl)cc1OC.
What is the InChIKey of butan-1-amine;3,4-dimethoxybenzoyl chloride?
The InChIKey is MOPHJQMCRDKLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3.C4H11N/c1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-3-4-5/h3-5H,1-2H3;2-5H2,1H3.
What are the key properties of butan-1-amine;3,4-dimethoxybenzoyl chloride?
butan-1-amine;3,4-dimethoxybenzoyl chloride has a molecular weight of 273.76 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;3,4-dimethoxybenzoyl chloride is sourced from PubChem (CID 159626817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).