N-(4-bromobutyl)-2-tert-butylbenzamide

C15H22BrNO — CID 106846012

IUPACN-(4-bromobutyl)-2-tert-butylbenzamide
SMILESCC(C)(C)c1ccccc1C(=O)NCCCCBr
InChIInChI=1S/C15H22BrNO/c1-15(2,3)13-9-5-4-8-12(13)14(18)17-11-7-6-10-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,18)
InChIKeyLDADMRDCSOJRLA-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.89
Rot. Bonds5

About N-(4-bromobutyl)-2-tert-butylbenzamide

N-(4-bromobutyl)-2-tert-butylbenzamide (PubChem CID 106846012) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(4-bromobutyl)-2-tert-butylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2-tert-butylbenzamide
PubChem CID106846012
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-(4-bromobutyl)-2-tert-butylbenzamide
SMILESCC(C)(C)c1ccccc1C(=O)NCCCCBr
InChIInChI=1S/C15H22BrNO/c1-15(2,3)13-9-5-4-8-12(13)14(18)17-11-7-6-10-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,18)
InChIKeyLDADMRDCSOJRLA-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N-(5-bromopentyl)-2-tert-butylbenzamide
CID 107321897
N-(6-aminohexyl)-2-tert-butylbenzamide
CID 107843835
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
N-(4-bromobutyl)-2-methoxybenzamide
CID 106845963
N-(6-bromohexyl)-2-iodobenzamide
CID 107847400
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107834398
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide
CID 107322114
2-tert-butyl-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031297
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2-tert-butylbenzamide?
The IUPAC name of N-(4-bromobutyl)-2-tert-butylbenzamide (CID 106846012) is N-(4-bromobutyl)-2-tert-butylbenzamide.
What is the SMILES notation for N-(4-bromobutyl)-2-tert-butylbenzamide?
The canonical SMILES for N-(4-bromobutyl)-2-tert-butylbenzamide is CC(C)(C)c1ccccc1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-2-tert-butylbenzamide?
The InChIKey is LDADMRDCSOJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-15(2,3)13-9-5-4-8-12(13)14(18)17-11-7-6-10-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,17,18).
What are the key properties of N-(4-bromobutyl)-2-tert-butylbenzamide?
N-(4-bromobutyl)-2-tert-butylbenzamide has a molecular weight of 312.25 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2-tert-butylbenzamide is sourced from PubChem (CID 106846012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).