N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide

C13H18BrNO2 — CID 114309833

IUPACN-(2-bromo-3-methoxypropyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCC(Br)COC)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-10-4-6-11(7-5-10)13(16)15-8-12(14)9-17-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyYDRONKYUYYQUSO-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.39
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide

N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide (PubChem CID 114309833) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-4-ethylbenzamide
PubChem CID114309833
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(2-bromo-3-methoxypropyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCC(Br)COC)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-10-4-6-11(7-5-10)13(16)15-8-12(14)9-17-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyYDRONKYUYYQUSO-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.39
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-(2-bromo-3-methoxypropyl)pyridine-4-carboxamide
CID 114310033
6-bromo-N-(2-bromo-3-methoxypropyl)naphthalene-2-carboxamide
CID 115354553
3-[(4-ethylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144332
4-ethyl-N-(2-hydroperoxypropyl)benzamide
CID 163559021
N-(2-bromo-3-methoxypropyl)-3-iodobenzamide
CID 114310082
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
N-(2-bromo-3-methoxypropyl)-2-chlorobenzamide
CID 114309984
N-(2-bromo-3-methoxypropyl)-2,5-difluorobenzamide
CID 114310126
N-(2-bromo-3-methoxypropyl)-5-methylpyridine-3-carboxamide
CID 114310132
4-ethyl-N-(2-hydroxy-4-methylpentyl)benzamide
CID 113258694
4-bromo-N-(3-methoxy-2-methylpropyl)benzamide
CID 48685252
N-(2-amino-3-ethylpentyl)-4-ethylbenzamide
CID 106286266

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide (CID 114309833) is N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide is CCc1ccc(C(=O)NCC(Br)COC)cc1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide?
The InChIKey is YDRONKYUYYQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-10-4-6-11(7-5-10)13(16)15-8-12(14)9-17-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide?
N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-4-ethylbenzamide is sourced from PubChem (CID 114309833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).