2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide

C13H17Cl2NO — CID 19873476

IUPAC2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide
SMILESCCC(Cl)(CC)C(=O)N(CCl)c1ccccc1
InChIInChI=1S/C13H17Cl2NO/c1-3-13(15,4-2)12(17)16(10-14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeySUPUYBRWFDZBBK-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide

2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide (PubChem CID 19873476) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide.

Molecular Properties

Compound Name2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide
PubChem CID19873476
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide
SMILESCCC(Cl)(CC)C(=O)N(CCl)c1ccccc1
InChIInChI=1S/C13H17Cl2NO/c1-3-13(15,4-2)12(17)16(10-14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeySUPUYBRWFDZBBK-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 17256799
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CID 91710847
2,2,2-trichloro-N-phenyl-N-prop-2-enylacetamide
CID 10901943
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934
2-chloro-N-(hydroxymethyl)-N-phenylacetamide
CID 19762880
3-(2-chloroethyl)-1-ethyl-1-phenylurea
CID 71675641
N-(2-cyanoethyl)-2,2-dimethyl-N-phenylbutanamide
CID 62679945
2-[N-(2,2-dimethylbutylcarbamoyl)anilino]acetic acid
CID 103463334
3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821873
hydroxymethyl(phenyl)carbamic acid
CID 69165687
3-chloro-N-[ethyl(phenyl)carbamoyl]propanamide
CID 43146327

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide?
The IUPAC name of 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide (CID 19873476) is 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide.
What is the SMILES notation for 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide?
The canonical SMILES for 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide is CCC(Cl)(CC)C(=O)N(CCl)c1ccccc1.
What is the InChIKey of 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide?
The InChIKey is SUPUYBRWFDZBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-3-13(15,4-2)12(17)16(10-14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide?
2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide has a molecular weight of 274.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(chloromethyl)-2-ethyl-N-phenylbutanamide is sourced from PubChem (CID 19873476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).