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

C13H16Cl3NO2 — CID 107867430

IUPAC4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C13H16Cl3NO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHHBFCHWYALJBRN-UHFFFAOYSA-N
MW324.64 g/mol
LogP3.70
Rot. Bonds6

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

4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide (PubChem CID 107867430) has the molecular formula C13H16Cl3NO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
PubChem CID107867430
Molecular FormulaC13H16Cl3NO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC Name4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C13H16Cl3NO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHHBFCHWYALJBRN-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 53.70
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-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
CID 107867479
5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
CID 114029764
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
CID 114010911
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-methoxybenzamide
CID 63886993
N-(2-amino-2-ethylbutyl)-4-chloro-2-methoxybenzamide
CID 81484738
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
CID 107865880
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide?
The IUPAC name of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide (CID 107867430) is 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide?
The canonical SMILES for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide is CCC(CCl)(CCl)NC(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide?
The InChIKey is HHBFCHWYALJBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide?
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide has a molecular weight of 324.64 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 107867430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).