4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide

C13H15BrN2O2 — CID 80548287

IUPAC4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CC#N)C(C)C
InChIInChI=1S/C13H15BrN2O2/c1-9(2)16(7-6-15)13(17)11-5-4-10(14)8-12(11)18-3/h4-5,8-9H,7H2,1-3H3
InChIKeyILPIOOPAFLBKGQ-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.83
Rot. Bonds4

About 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide

4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide (PubChem CID 80548287) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
PubChem CID80548287
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CC#N)C(C)C
InChIInChI=1S/C13H15BrN2O2/c1-9(2)16(7-6-15)13(17)11-5-4-10(14)8-12(11)18-3/h4-5,8-9H,7H2,1-3H3
InChIKeyILPIOOPAFLBKGQ-UHFFFAOYSA-N
XLogP2.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
CID 113296051
4-bromo-2-methoxy-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 78987573
4-bromo-N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 115369231
4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide
CID 78997563
4-bromo-2-methoxy-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906384
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
4-bromo-N-(2-chloroethyl)-2-methoxy-N-methylbenzamide
CID 115370131
4-bromo-2-methoxy-N-(2,2,3-trimethylbutyl)benzamide
CID 114100346
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide (CID 80548287) is 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide is COc1cc(Br)ccc1C(=O)N(CC#N)C(C)C.
What is the InChIKey of 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide?
The InChIKey is ILPIOOPAFLBKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9(2)16(7-6-15)13(17)11-5-4-10(14)8-12(11)18-3/h4-5,8-9H,7H2,1-3H3.
What are the key properties of 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide?
4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide has a molecular weight of 311.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 80548287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).