N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide

C16H24ClNO — CID 106253806

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide
SMILESCCC(CC)(CCl)CNC(=O)CCc1ccccc1
InChIInChI=1S/C16H24ClNO/c1-3-16(4-2,12-17)13-18-15(19)11-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,18,19)
InChIKeyBPIFQEAOEZBGPF-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.78
Rot. Bonds8

About N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide

N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide (PubChem CID 106253806) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide
PubChem CID106253806
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide
SMILESCCC(CC)(CCl)CNC(=O)CCc1ccccc1
InChIInChI=1S/C16H24ClNO/c1-3-16(4-2,12-17)13-18-15(19)11-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,18,19)
InChIKeyBPIFQEAOEZBGPF-UHFFFAOYSA-N
XLogP3.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.78
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-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
2-(3-bromophenyl)-N-[2-(chloromethyl)-2-ethylbutyl]acetamide
CID 114164473
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
3-(2-aminophenyl)-N-(2,2-diethylbutyl)propanamide;hydrochloride
CID 120611896
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
N-(3-chloro-2,2-dimethylpropyl)-3-(4-methylphenyl)propanamide
CID 115364619
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
CID 115429457
N-[2-(3-chlorophenyl)-2-methylpropyl]-3-phenylpropanamide
CID 110441534
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide (CID 106253806) is N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide is CCC(CC)(CCl)CNC(=O)CCc1ccccc1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide?
The InChIKey is BPIFQEAOEZBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-3-16(4-2,12-17)13-18-15(19)11-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide?
N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide has a molecular weight of 281.83 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide is sourced from PubChem (CID 106253806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).