N-[[3-(chloromethyl)phenyl]methyl]octanamide

C16H24ClNO — CID 114302418

IUPACN-[[3-(chloromethyl)phenyl]methyl]octanamide
SMILESCCCCCCCC(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C16H24ClNO/c1-2-3-4-5-6-10-16(19)18-13-15-9-7-8-14(11-15)12-17/h7-9,11H,2-6,10,12-13H2,1H3,(H,18,19)
InChIKeySPLBRCTXPQZYGS-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.40
Rot. Bonds9

About N-[[3-(chloromethyl)phenyl]methyl]octanamide

N-[[3-(chloromethyl)phenyl]methyl]octanamide (PubChem CID 114302418) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]octanamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]octanamide
PubChem CID114302418
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]octanamide
SMILESCCCCCCCC(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C16H24ClNO/c1-2-3-4-5-6-10-16(19)18-13-15-9-7-8-14(11-15)12-17/h7-9,11H,2-6,10,12-13H2,1H3,(H,18,19)
InChIKeySPLBRCTXPQZYGS-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492
N-[(3-hydroxyphenyl)methyl]hexanamide
CID 61017300
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
N-benzylundecanamide
CID 5078198
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-[(3,4-dichlorophenyl)methyl]nonanamide
CID 4058649
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321577
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]octanamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]octanamide (CID 114302418) is N-[[3-(chloromethyl)phenyl]methyl]octanamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]octanamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]octanamide is CCCCCCCC(=O)NCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]octanamide?
The InChIKey is SPLBRCTXPQZYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-2-3-4-5-6-10-16(19)18-13-15-9-7-8-14(11-15)12-17/h7-9,11H,2-6,10,12-13H2,1H3,(H,18,19).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]octanamide?
N-[[3-(chloromethyl)phenyl]methyl]octanamide has a molecular weight of 281.83 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]octanamide is sourced from PubChem (CID 114302418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).