N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide

C14H20ClNO — CID 18423046

IUPACN-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide
SMILESCCC(CC)(NC(C)=O)c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClNO/c1-4-14(5-2,16-11(3)17)13-8-6-12(10-15)7-9-13/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyFXRMNHHKHWALBE-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.58
Rot. Bonds5

About N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide

N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide (PubChem CID 18423046) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide
PubChem CID18423046
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide
SMILESCCC(CC)(NC(C)=O)c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClNO/c1-4-14(5-2,16-11(3)17)13-8-6-12(10-15)7-9-13/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyFXRMNHHKHWALBE-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.58
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-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide?
The IUPAC name of N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide (CID 18423046) is N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide.
What is the SMILES notation for N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide?
The canonical SMILES for N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide is CCC(CC)(NC(C)=O)c1ccc(CCl)cc1.
What is the InChIKey of N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide?
The InChIKey is FXRMNHHKHWALBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-4-14(5-2,16-11(3)17)13-8-6-12(10-15)7-9-13/h6-9H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide?
N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide has a molecular weight of 253.77 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(chloromethyl)phenyl]pentan-3-yl]acetamide is sourced from PubChem (CID 18423046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).