N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide

C13H17Cl3N2O — CID 5184209

IUPACN-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
SMILESCCCC(=O)NC(Nc1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-3-6-11(19)18-12(13(14,15)16)17-10-8-5-4-7-9(10)2/h4-5,7-8,12,17H,3,6H2,1-2H3,(H,18,19)
InChIKeyWFZWYHBFEJHDDE-UHFFFAOYSA-N
MW323.65 g/mol
LogP4.02
Rot. Bonds5

About N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide

N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide (PubChem CID 5184209) has the molecular formula C13H17Cl3N2O and a molecular weight of 323.65 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
PubChem CID5184209
Molecular FormulaC13H17Cl3N2O
Molecular Weight323.65 g/mol
Exact Mass322.04
IUPAC NameN-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
SMILESCCCC(=O)NC(Nc1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O/c1-3-6-11(19)18-12(13(14,15)16)17-10-8-5-4-7-9(10)2/h4-5,7-8,12,17H,3,6H2,1-2H3,(H,18,19)
InChIKeyWFZWYHBFEJHDDE-UHFFFAOYSA-N
XLogP4.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 7024551
N-[2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 2830547
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea
CID 843404
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[(1R)-2,2,2-trichloro-1-(2,4-dimethylanilino)ethyl]octadecanamide
CID 98390265
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]butanamide
CID 5101129
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide (CID 5184209) is N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide is CCCC(=O)NC(Nc1ccccc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide?
The InChIKey is WFZWYHBFEJHDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N2O/c1-3-6-11(19)18-12(13(14,15)16)17-10-8-5-4-7-9(10)2/h4-5,7-8,12,17H,3,6H2,1-2H3,(H,18,19).
What are the key properties of N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide?
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide has a molecular weight of 323.65 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide is sourced from PubChem (CID 5184209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).