4-(chloromethyl)-N-hexylbenzamide

C14H20ClNO — CID 43168029

IUPAC4-(chloromethyl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClNO/c1-2-3-4-5-10-16-14(17)13-8-6-12(11-15)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,16,17)
InChIKeyQBLSEYFSECQFHK-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.74
Rot. Bonds7

About 4-(chloromethyl)-N-hexylbenzamide

4-(chloromethyl)-N-hexylbenzamide (PubChem CID 43168029) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-(chloromethyl)-N-hexylbenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-hexylbenzamide
PubChem CID43168029
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-(chloromethyl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClNO/c1-2-3-4-5-10-16-14(17)13-8-6-12(11-15)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,16,17)
InChIKeyQBLSEYFSECQFHK-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.74
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-hexyl-4-propylbenzamide
CID 70894310
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
N-pentyl-4-propylbenzamide
CID 70894308
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
4-(chloromethyl)-N-[8-[4-(chloromethyl)phenyl]-8-oxooctyl]benzamide
CID 161399443
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-decyl-4-sulfanylbenzamide
CID 107032455
4-bromo-N-hexadecylbenzamide
CID 54791037
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-hexylbenzamide?
The IUPAC name of 4-(chloromethyl)-N-hexylbenzamide (CID 43168029) is 4-(chloromethyl)-N-hexylbenzamide.
What is the SMILES notation for 4-(chloromethyl)-N-hexylbenzamide?
The canonical SMILES for 4-(chloromethyl)-N-hexylbenzamide is CCCCCCNC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-hexylbenzamide?
The InChIKey is QBLSEYFSECQFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-2-3-4-5-10-16-14(17)13-8-6-12(11-15)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,16,17).
What are the key properties of 4-(chloromethyl)-N-hexylbenzamide?
4-(chloromethyl)-N-hexylbenzamide has a molecular weight of 253.77 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-hexylbenzamide is sourced from PubChem (CID 43168029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).