N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide

C13H16Cl3NO — CID 114010841

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
SMILESCCC(CCl)(CCl)NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H16Cl3NO/c1-2-13(8-14,9-15)17-12(18)7-10-5-3-4-6-11(10)16/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyPPZVMTAESWUWRN-UHFFFAOYSA-N
MW308.64 g/mol
LogP3.63
Rot. Bonds6

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide (PubChem CID 114010841) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
PubChem CID114010841
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
SMILESCCC(CCl)(CCl)NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H16Cl3NO/c1-2-13(8-14,9-15)17-12(18)7-10-5-3-4-6-11(10)16/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyPPZVMTAESWUWRN-UHFFFAOYSA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-(2-chlorophenyl)acetamide;hydrochloride
CID 119571282
N-[3-(chloromethyl)pentan-3-yl]-2-(2-methoxyphenyl)acetamide
CID 114304648
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-naphthalen-2-ylacetamide
CID 107867586
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-thiophen-2-ylacetamide
CID 107867609
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
2-(2-chlorophenyl)-N-[2-(4-chlorophenyl)propan-2-yl]acetamide
CID 12807701
N-[3-(chloromethyl)pentan-3-yl]-2-(4-fluorophenyl)acetamide
CID 114304696
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide
CID 114028976
2-(2-chlorophenyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114916
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide (CID 114010841) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide is CCC(CCl)(CCl)NC(=O)Cc1ccccc1Cl.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide?
The InChIKey is PPZVMTAESWUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c1-2-13(8-14,9-15)17-12(18)7-10-5-3-4-6-11(10)16/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide has a molecular weight of 308.64 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 114010841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).