N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide

C14H19Cl2NO — CID 107867522

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
SMILESCCC(CCl)(CCl)NC(=O)CCc1ccccc1
InChIInChI=1S/C14H19Cl2NO/c1-2-14(10-15,11-16)17-13(18)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyUSRSGGXEIXIMJU-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.36
Rot. Bonds7

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide (PubChem CID 107867522) 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]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
PubChem CID107867522
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
SMILESCCC(CCl)(CCl)NC(=O)CCc1ccccc1
InChIInChI=1S/C14H19Cl2NO/c1-2-14(10-15,11-16)17-13(18)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyUSRSGGXEIXIMJU-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.36
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-[2-(chloromethyl)-2-ethylbutyl]-3-phenylpropanamide
CID 106253806
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
CID 114010841
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
CID 61121154
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-methylphenyl)propanamide
CID 62521751
N-(2-cyanopropan-2-yl)-3-phenylpropanamide
CID 55029032
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
CID 107867835
3-(2-aminophenyl)-N-(3-ethylpentan-3-yl)propanamide
CID 65042808
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
CID 68843476
N-[3-(aminomethyl)pentan-3-yl]-3-naphthalen-2-ylpropanamide
CID 119571535
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide (CID 107867522) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide is CCC(CCl)(CCl)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide?
The InChIKey is USRSGGXEIXIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-2-14(10-15,11-16)17-13(18)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide has a molecular weight of 288.22 g/mol, XLogP of 3.36, 7 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]-3-phenylpropanamide is sourced from PubChem (CID 107867522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).