N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide

C14H19Cl2NO2 — CID 107867677

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(CC)(CCl)CCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-3-14(9-15,10-16)17-13(18)11-5-7-12(8-6-11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyJTNFVCWKMMZPEY-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.44
Rot. Bonds7

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide (PubChem CID 107867677) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
PubChem CID107867677
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(CC)(CCl)CCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-3-14(9-15,10-16)17-13(18)11-5-7-12(8-6-11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyJTNFVCWKMMZPEY-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
CID 114304633
N-[3-(chloromethyl)pentan-3-yl]-4-cyanobenzamide
CID 113273279
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide
CID 107867635
methyl 2-[(4-ethoxybenzoyl)amino]-2-methylpropanoate
CID 31922197
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
CID 61118814
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 107867621
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide
CID 106355606
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
CID 107867479
N-[3-(aminomethyl)pentan-3-yl]-3-ethoxybenzamide
CID 119571027

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide (CID 107867677) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(CC)(CCl)CCl)cc1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide?
The InChIKey is JTNFVCWKMMZPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-3-14(9-15,10-16)17-13(18)11-5-7-12(8-6-11)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide has a molecular weight of 304.22 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 107867677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).