N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide

C13H16BrNO3 — CID 80666154

IUPACN-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide
SMILESCOc1ccc(O)c(C(=O)N(CCBr)C2CC2)c1
InChIInChI=1S/C13H16BrNO3/c1-18-10-4-5-12(16)11(8-10)13(17)15(7-6-14)9-2-3-9/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyRCJGOBWAULVVGW-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.40
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide

N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide (PubChem CID 80666154) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide
PubChem CID80666154
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide
SMILESCOc1ccc(O)c(C(=O)N(CCBr)C2CC2)c1
InChIInChI=1S/C13H16BrNO3/c1-18-10-4-5-12(16)11(8-10)13(17)15(7-6-14)9-2-3-9/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyRCJGOBWAULVVGW-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.40
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-bromopropyl)-N-cyclobutyl-2-hydroxy-5-methoxybenzamide
CID 102872287
N-(2-chloroethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide
CID 63394206
N-(2-bromoethyl)-N-cyclopropyl-2,5-dimethoxybenzamide
CID 80665946
N-cyclopropyl-2-hydroxy-5-methoxy-N-(3-methylbutyl)benzamide
CID 115281180
N-(2-bromoethyl)-N-cyclopentyl-2,4-dimethoxybenzamide
CID 80652711
N-(2-bromoethyl)-N-butyl-2-hydroxy-5-methoxybenzamide
CID 80662499
4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
CID 113296216
2-amino-N-cyclopropyl-5-methoxy-N-(3-methylbutyl)benzamide
CID 61105374
2-bromo-N-(2-chloroethyl)-N-cyclopentyl-5-methoxybenzamide
CID 63391871
N-(2-bromoethyl)-N-cyclopentyl-2-hydroxybenzamide
CID 80659305
N-butyl-N-cyclopropyl-2,5-dihydroxybenzamide
CID 103891986
N-(cyclopropylmethyl)-2-hydroxy-5-methoxy-N-propan-2-ylbenzamide
CID 54945861

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide (CID 80666154) is N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide is COc1ccc(O)c(C(=O)N(CCBr)C2CC2)c1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide?
The InChIKey is RCJGOBWAULVVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-10-4-5-12(16)11(8-10)13(17)15(7-6-14)9-2-3-9/h4-5,8-9,16H,2-3,6-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide?
N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide has a molecular weight of 314.18 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-2-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 80666154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).