N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide

C14H20BrNO3 — CID 114315265

IUPACN-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cc(OC)ccc1O
InChIInChI=1S/C14H20BrNO3/c1-4-14(5-2,9-15)16-13(18)11-8-10(19-3)6-7-12(11)17/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyIUJIBCLGDKPEGS-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.08
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide

N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide (PubChem CID 114315265) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
PubChem CID114315265
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cc(OC)ccc1O
InChIInChI=1S/C14H20BrNO3/c1-4-14(5-2,9-15)16-13(18)11-8-10(19-3)6-7-12(11)17/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyIUJIBCLGDKPEGS-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 65041292
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-hydroxy-5-methoxybenzamide
CID 107845895
N-(1-chloro-3-methylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 106168602
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-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
CID 114010991
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzamide
CID 113341083
N-(3-cyanopentan-3-yl)-2-hydroxy-4-methoxybenzamide
CID 61120396
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 106356090

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide (CID 114315265) is N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide is CCC(CC)(CBr)NC(=O)c1cc(OC)ccc1O.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide?
The InChIKey is IUJIBCLGDKPEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-14(5-2,9-15)16-13(18)11-8-10(19-3)6-7-12(11)17/h6-8,17H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide?
N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide has a molecular weight of 330.22 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 114315265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).