N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide

C15H22BrNO — CID 113275780

IUPACN-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(CC)(CC)CBr
InChIInChI=1S/C15H22BrNO/c1-4-12-9-7-8-10-13(12)14(18)17-15(5-2,6-3)11-16/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyUCMCJTHIQQKYRB-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.93
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide

N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide (PubChem CID 113275780) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
PubChem CID113275780
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(CC)(CC)CBr
InChIInChI=1S/C15H22BrNO/c1-4-12-9-7-8-10-13(12)14(18)17-15(5-2,6-3)11-16/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyUCMCJTHIQQKYRB-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
N-[3-(hydroxymethyl)pentan-3-yl]-2-(methoxymethyl)benzamide
CID 62519943
N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
CID 114315222
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide
CID 114315257
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
2-(bromomethyl)-N-tert-butylbenzamide
CID 82110404
N-[3-(bromomethyl)pentan-3-yl]-2,6-dimethylpyridine-3-carboxamide
CID 113275834

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide (CID 113275780) is N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide is CCc1ccccc1C(=O)NC(CC)(CC)CBr.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide?
The InChIKey is UCMCJTHIQQKYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-12-9-7-8-10-13(12)14(18)17-15(5-2,6-3)11-16/h7-10H,4-6,11H2,1-3H3,(H,17,18).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide?
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide has a molecular weight of 312.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide is sourced from PubChem (CID 113275780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).