N-[3-(chloromethyl)phenyl]hexanamide

C13H18ClNO — CID 114293212

IUPACN-[3-(chloromethyl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO/c1-2-3-4-8-13(16)15-12-7-5-6-11(9-12)10-14/h5-7,9H,2-4,8,10H2,1H3,(H,15,16)
InChIKeyHJNSOULTEKNECQ-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.94
Rot. Bonds6

About N-[3-(chloromethyl)phenyl]hexanamide

N-[3-(chloromethyl)phenyl]hexanamide (PubChem CID 114293212) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]hexanamide
PubChem CID114293212
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[3-(chloromethyl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO/c1-2-3-4-8-13(16)15-12-7-5-6-11(9-12)10-14/h5-7,9H,2-4,8,10H2,1H3,(H,15,16)
InChIKeyHJNSOULTEKNECQ-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.94
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-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
N-(3-ethylphenyl)decanamide
CID 4053743
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
3-chloro-N-(3-pentylphenyl)propanamide
CID 46837314
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
N-[3-[(2-bromoacetyl)amino]phenyl]hexanamide
CID 46736711
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-(3-iodophenyl)octanamide
CID 55026619
N-(3-sulfanylphenyl)heptanamide
CID 173451208
N-(3-bromophenyl)heptanamide
CID 4596383
N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114293248

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]hexanamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]hexanamide (CID 114293212) is N-[3-(chloromethyl)phenyl]hexanamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]hexanamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]hexanamide is CCCCCC(=O)Nc1cccc(CCl)c1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]hexanamide?
The InChIKey is HJNSOULTEKNECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-3-4-8-13(16)15-12-7-5-6-11(9-12)10-14/h5-7,9H,2-4,8,10H2,1H3,(H,15,16).
What are the key properties of N-[3-(chloromethyl)phenyl]hexanamide?
N-[3-(chloromethyl)phenyl]hexanamide has a molecular weight of 239.75 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]hexanamide is sourced from PubChem (CID 114293212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).