4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide

C13H18ClNO3 — CID 169090050

IUPAC4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide
SMILESCOC(CN(C)C(=O)c1ccc(CCl)cc1)OC
InChIInChI=1S/C13H18ClNO3/c1-15(9-12(17-2)18-3)13(16)11-6-4-10(8-14)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyTXXUWENGXUONOU-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.12
Rot. Bonds6

About 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide

4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide (PubChem CID 169090050) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide
PubChem CID169090050
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide
SMILESCOC(CN(C)C(=O)c1ccc(CCl)cc1)OC
InChIInChI=1S/C13H18ClNO3/c1-15(9-12(17-2)18-3)13(16)11-6-4-10(8-14)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyTXXUWENGXUONOU-UHFFFAOYSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-3,4-dimethoxy-N-methylbenzamide
CID 3340367
4-(chloromethyl)-N,N-di(propan-2-yl)benzamide
CID 98000579
4-(chloromethyl)-N,N-bis(2-methoxyethyl)benzamide
CID 43168099
N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 3422148
4-(chloromethyl)-N-methyl-N-(3-phenylpropyl)benzamide
CID 43588600
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
4-chloro-N-(2-chloropropyl)-N-methylbenzamide
CID 63393567
4-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393521
4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 60949375
4-(chloromethyl)-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60948899
N-(2-hydroxypropyl)-N-methyl-4-(propan-2-yloxymethyl)benzamide
CID 55061167
N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
CID 63398005

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide (CID 169090050) is 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide is COC(CN(C)C(=O)c1ccc(CCl)cc1)OC.
What is the InChIKey of 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide?
The InChIKey is TXXUWENGXUONOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-15(9-12(17-2)18-3)13(16)11-6-4-10(8-14)5-7-11/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide?
4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide has a molecular weight of 271.74 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2,2-dimethoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 169090050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).