4-(chloromethyl)-N,N-diethylbenzamide

C12H16ClNO — CID 3041663

IUPAC4-(chloromethyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CCl)cc1
InChIInChI=1S/C12H16ClNO/c1-3-14(4-2)12(15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyKZBDMXFIDCWCOU-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.91
Rot. Bonds4

About 4-(chloromethyl)-N,N-diethylbenzamide

4-(chloromethyl)-N,N-diethylbenzamide (PubChem CID 3041663) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-(chloromethyl)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N,N-diethylbenzamide
PubChem CID3041663
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name4-(chloromethyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CCl)cc1
InChIInChI=1S/C12H16ClNO/c1-3-14(4-2)12(15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyKZBDMXFIDCWCOU-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,N-diethylbenzamide?
The IUPAC name of 4-(chloromethyl)-N,N-diethylbenzamide (CID 3041663) is 4-(chloromethyl)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(chloromethyl)-N,N-diethylbenzamide?
The canonical SMILES for 4-(chloromethyl)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N,N-diethylbenzamide?
The InChIKey is KZBDMXFIDCWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-14(4-2)12(15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N,N-diethylbenzamide?
4-(chloromethyl)-N,N-diethylbenzamide has a molecular weight of 225.72 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,N-diethylbenzamide is sourced from PubChem (CID 3041663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).