N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide

C13H17Cl2NO — CID 110479562

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-9(2)7-13(17)16-6-5-10-3-4-11(14)12(15)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)
InChIKeyCQIIJLPWMQJVEY-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.70
Rot. Bonds5

About N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide

N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 110479562) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
PubChem CID110479562
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-9(2)7-13(17)16-6-5-10-3-4-11(14)12(15)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)
InChIKeyCQIIJLPWMQJVEY-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate
CID 163138462
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
3-methyl-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butanamide
CID 110791042
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-[2-(3-methylbutanoylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314371
N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101
2-(3,4-dichlorophenyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 9051916
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-(4-acetamidobutyl)-3-(3,4-dichlorophenyl)propanamide
CID 110356787
N-(2-chloropropyl)-2-(3,4-dichlorophenyl)acetamide
CID 114296344
[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate
CID 10545803
3-(3,4-dichlorophenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100573076

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide (CID 110479562) is N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is CQIIJLPWMQJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9(2)7-13(17)16-6-5-10-3-4-11(14)12(15)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide?
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 274.19 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 110479562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).