N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide

C16H16BrNO3 — CID 107705893

IUPACN-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
SMILESO=C(c1cc(O)cc(O)c1)N(CCBr)Cc1ccccc1
InChIInChI=1S/C16H16BrNO3/c17-6-7-18(11-12-4-2-1-3-5-12)16(21)13-8-14(19)10-15(20)9-13/h1-5,8-10,19-20H,6-7,11H2
InChIKeyDHIBAYKUAMOMEZ-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.14
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide

N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide (PubChem CID 107705893) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
PubChem CID107705893
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
SMILESO=C(c1cc(O)cc(O)c1)N(CCBr)Cc1ccccc1
InChIInChI=1S/C16H16BrNO3/c17-6-7-18(11-12-4-2-1-3-5-12)16(21)13-8-14(19)10-15(20)9-13/h1-5,8-10,19-20H,6-7,11H2
InChIKeyDHIBAYKUAMOMEZ-UHFFFAOYSA-N
XLogP3.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.14
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-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
N-benzyl-3,5-dibromo-N-propylbenzamide
CID 107980144
N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide
CID 80662159
N-benzyl-N-(2-bromoethyl)-2,5-difluorobenzamide
CID 80655955
N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 80661970
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
CID 80656052
N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
CID 80662656
N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
CID 103955560
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide (CID 107705893) is N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide is O=C(c1cc(O)cc(O)c1)N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide?
The InChIKey is DHIBAYKUAMOMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-6-7-18(11-12-4-2-1-3-5-12)16(21)13-8-14(19)10-15(20)9-13/h1-5,8-10,19-20H,6-7,11H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide?
N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide has a molecular weight of 350.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide is sourced from PubChem (CID 107705893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).