N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide

C15H22BrNO2 — CID 113275847

IUPACN-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C15H22BrNO2/c1-5-15(6-2,10-16)17-14(18)12-8-7-11(3)13(9-12)19-4/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyPOUCKNXZNAVLFX-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.69
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide

N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide (PubChem CID 113275847) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
PubChem CID113275847
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C15H22BrNO2/c1-5-15(6-2,10-16)17-14(18)12-8-7-11(3)13(9-12)19-4/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyPOUCKNXZNAVLFX-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.69
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-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide
CID 106255437
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 103895621
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide (CID 113275847) is N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide is CCC(CC)(CBr)NC(=O)c1ccc(C)c(OC)c1.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide?
The InChIKey is POUCKNXZNAVLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-15(6-2,10-16)17-14(18)12-8-7-11(3)13(9-12)19-4/h7-9H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide?
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide has a molecular weight of 328.25 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 113275847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).