N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide

C16H24ClNO — CID 166682257

IUPACN-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cccc(CCl)c1C(C)C
InChIInChI=1S/C16H24ClNO/c1-5-7-12(4)16(19)18-14-9-6-8-13(10-17)15(14)11(2)3/h6,8-9,11-12H,5,7,10H2,1-4H3,(H,18,19)
InChIKeyYRRVJUDVUZCAMK-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.92
Rot. Bonds6

About N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide

N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide (PubChem CID 166682257) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide
PubChem CID166682257
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cccc(CCl)c1C(C)C
InChIInChI=1S/C16H24ClNO/c1-5-7-12(4)16(19)18-14-9-6-8-13(10-17)15(14)11(2)3/h6,8-9,11-12H,5,7,10H2,1-4H3,(H,18,19)
InChIKeyYRRVJUDVUZCAMK-UHFFFAOYSA-N
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.92
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-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
N-(2,6-diethylphenyl)-2-methylpentanamide
CID 2952555
2-methyl-N-[5-(methylcarbamoylamino)naphthalen-1-yl]pentanamide
CID 145301139
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
N-(1,3-dioxoisoindol-4-yl)-2-methylpentanamide
CID 25250136
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
N-(2,6-dimethylphenyl)-2-methylpentanamide
CID 2890749
2-methyl-N-phenylpentanamide
CID 4627801
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
N-(6-bromo-2-pyridinyl)-2-methylpentanamide
CID 43520555

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide?
The IUPAC name of N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide (CID 166682257) is N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide.
What is the SMILES notation for N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide?
The canonical SMILES for N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide is CCCC(C)C(=O)Nc1cccc(CCl)c1C(C)C.
What is the InChIKey of N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide?
The InChIKey is YRRVJUDVUZCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-5-7-12(4)16(19)18-14-9-6-8-13(10-17)15(14)11(2)3/h6,8-9,11-12H,5,7,10H2,1-4H3,(H,18,19).
What are the key properties of N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide?
N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide has a molecular weight of 281.83 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-2-propan-2-ylphenyl]-2-methylpentanamide is sourced from PubChem (CID 166682257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).