N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide

C16H24ClNO — CID 107233438

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NCc1ccc(CCl)cc1
InChIInChI=1S/C16H24ClNO/c1-3-5-6-15(4-2)16(19)18-12-14-9-7-13(11-17)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyGSXBGAVKDCAOIB-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.26
Rot. Bonds8

About N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide

N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide (PubChem CID 107233438) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide
PubChem CID107233438
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NCc1ccc(CCl)cc1
InChIInChI=1S/C16H24ClNO/c1-3-5-6-15(4-2)16(19)18-12-14-9-7-13(11-17)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyGSXBGAVKDCAOIB-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide (CID 107233438) is N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide is CCCCC(CC)C(=O)NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide?
The InChIKey is GSXBGAVKDCAOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-3-5-6-15(4-2)16(19)18-12-14-9-7-13(11-17)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide?
N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide has a molecular weight of 281.83 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide is sourced from PubChem (CID 107233438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).