5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide

C14H19Cl2NO2 — CID 114304627

IUPAC5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H19Cl2NO2/c1-4-14(5-2,9-15)17-13(18)11-8-10(16)6-7-12(11)19-3/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyJQIZOGRLNBYAIO-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.88
Rot. Bonds6

About 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide

5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide (PubChem CID 114304627) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
PubChem CID114304627
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H19Cl2NO2/c1-4-14(5-2,9-15)17-13(18)11-8-10(16)6-7-12(11)19-3/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyJQIZOGRLNBYAIO-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-methoxybenzamide
CID 63886993
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
CID 107867479
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
CID 114029764
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 29278893
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
N-[(2S)-butan-2-yl]-5-chloro-2-methoxybenzamide
CID 848311
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
CID 114010911

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide (CID 114304627) is 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide is CCC(CC)(CCl)NC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide?
The InChIKey is JQIZOGRLNBYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-4-14(5-2,9-15)17-13(18)11-8-10(16)6-7-12(11)19-3/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide?
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide has a molecular weight of 304.22 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 114304627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).