N-(5-bromo-4-methylpentyl)-3-cyanobenzamide

C14H17BrN2O — CID 106157456

IUPACN-(5-bromo-4-methylpentyl)-3-cyanobenzamide
SMILESCC(CBr)CCCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H17BrN2O/c1-11(9-15)4-3-7-17-14(18)13-6-2-5-12(8-13)10-16/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,17,18)
InChIKeyWMCYRQAICABQLX-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.10
Rot. Bonds6

About N-(5-bromo-4-methylpentyl)-3-cyanobenzamide

N-(5-bromo-4-methylpentyl)-3-cyanobenzamide (PubChem CID 106157456) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-3-cyanobenzamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-3-cyanobenzamide
PubChem CID106157456
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-(5-bromo-4-methylpentyl)-3-cyanobenzamide
SMILESCC(CBr)CCCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H17BrN2O/c1-11(9-15)4-3-7-17-14(18)13-6-2-5-12(8-13)10-16/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,17,18)
InChIKeyWMCYRQAICABQLX-UHFFFAOYSA-N
XLogP3.10
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
N-(5-bromo-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 106157920
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876697
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
CID 82009055
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-3-cyanobenzamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-3-cyanobenzamide (CID 106157456) is N-(5-bromo-4-methylpentyl)-3-cyanobenzamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-3-cyanobenzamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-3-cyanobenzamide is CC(CBr)CCCNC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-3-cyanobenzamide?
The InChIKey is WMCYRQAICABQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-11(9-15)4-3-7-17-14(18)13-6-2-5-12(8-13)10-16/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,17,18).
What are the key properties of N-(5-bromo-4-methylpentyl)-3-cyanobenzamide?
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide has a molecular weight of 309.21 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-3-cyanobenzamide is sourced from PubChem (CID 106157456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).