N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide

C12H13BrN2O2 — CID 115173251

IUPACN-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
SMILESCOc1ccc(CCNC(=O)CC#N)cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-17-11-3-2-9(8-10(11)13)5-7-15-12(16)4-6-14/h2-3,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyBKKYWVOCSCVMTR-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.03
Rot. Bonds5

About N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide (PubChem CID 115173251) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
PubChem CID115173251
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
SMILESCOc1ccc(CCNC(=O)CC#N)cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-17-11-3-2-9(8-10(11)13)5-7-15-12(16)4-6-14/h2-3,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyBKKYWVOCSCVMTR-UHFFFAOYSA-N
XLogP2.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-[2-(4-methoxy-3-propoxyphenyl)ethyl]acetamide
CID 22686514
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
2-cyano-N-[2-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]acetamide
CID 20991177
2-cyano-N-[2-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20987479
2-cyano-N-[2-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20986864
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
2-cyano-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94685624
2-cyano-N-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]acetamide
CID 22684691
N-[2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]ethyl]-2-cyanoacetamide
CID 22686252

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide (CID 115173251) is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide is COc1ccc(CCNC(=O)CC#N)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide?
The InChIKey is BKKYWVOCSCVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-17-11-3-2-9(8-10(11)13)5-7-15-12(16)4-6-14/h2-3,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide?
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide has a molecular weight of 297.15 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide is sourced from PubChem (CID 115173251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).