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

C14H19Cl2NO — CID 114028976

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide
SMILESCCC(CCl)(CCl)NC(=O)C(C)c1ccccc1
InChIInChI=1S/C14H19Cl2NO/c1-3-14(9-15,10-16)17-13(18)11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyQXYFPOZHSAFXKM-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.53
Rot. Bonds6

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

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide (PubChem CID 114028976) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide
PubChem CID114028976
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide
SMILESCCC(CCl)(CCl)NC(=O)C(C)c1ccccc1
InChIInChI=1S/C14H19Cl2NO/c1-3-14(9-15,10-16)17-13(18)11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyQXYFPOZHSAFXKM-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
CID 114010841
2-(3-aminophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107864338
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
(2R)-2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-2-phenylacetamide
CID 62520326
N-[3-(aminomethyl)pentan-3-yl]-2-pyridin-3-ylpropanamide;dihydrochloride
CID 119569353
N-butyl-2-phenylpropanamide
CID 101453557
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxy-2-phenylacetamide
CID 62521933
(2S)-2-phenyl-N-sulfanylpropanamide
CID 146642681
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612
N-acetyl-2-phenylpropanamide
CID 134890422
2-(carbamoylamino)-N-[3-(hydroxymethyl)pentan-3-yl]-2-phenylacetamide
CID 62521560

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide (CID 114028976) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide is CCC(CCl)(CCl)NC(=O)C(C)c1ccccc1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide?
The InChIKey is QXYFPOZHSAFXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-3-14(9-15,10-16)17-13(18)11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-phenylpropanamide has a molecular weight of 288.22 g/mol, XLogP of 3.53, 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-phenylpropanamide is sourced from PubChem (CID 114028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).