N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide

C15H22ClNO3 — CID 114304525

IUPACN-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22ClNO3/c1-5-15(6-2,10-16)17-14(18)11-7-8-12(19-3)13(9-11)20-4/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyVETFHDACQVYBIX-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.23
Rot. Bonds7

About N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide

N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide (PubChem CID 114304525) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
PubChem CID114304525
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22ClNO3/c1-5-15(6-2,10-16)17-14(18)11-7-8-12(19-3)13(9-11)20-4/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyVETFHDACQVYBIX-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114304700
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
CID 107867479
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870
3-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-ethylpentanoic acid
CID 120532543
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide (CID 114304525) is N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide is CCC(CC)(CCl)NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is VETFHDACQVYBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-5-15(6-2,10-16)17-14(18)11-7-8-12(19-3)13(9-11)20-4/h7-9H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide?
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 299.80 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 114304525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).