N-(2-bromopropyl)-3,3-dimethylbutanamide

C9H18BrNO — CID 114308892

IUPACN-(2-bromopropyl)-3,3-dimethylbutanamide
SMILESCC(Br)CNC(=O)CC(C)(C)C
InChIInChI=1S/C9H18BrNO/c1-7(10)6-11-8(12)5-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyBMLFTUKXUXYVDK-UHFFFAOYSA-N
MW236.15 g/mol
LogP2.32
Rot. Bonds3

About N-(2-bromopropyl)-3,3-dimethylbutanamide

N-(2-bromopropyl)-3,3-dimethylbutanamide (PubChem CID 114308892) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is N-(2-bromopropyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-3,3-dimethylbutanamide
PubChem CID114308892
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC NameN-(2-bromopropyl)-3,3-dimethylbutanamide
SMILESCC(Br)CNC(=O)CC(C)(C)C
InChIInChI=1S/C9H18BrNO/c1-7(10)6-11-8(12)5-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyBMLFTUKXUXYVDK-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(2-bromopropyl)-3,3-dimethylbutanamide (CID 114308892) is N-(2-bromopropyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(2-bromopropyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(2-bromopropyl)-3,3-dimethylbutanamide is CC(Br)CNC(=O)CC(C)(C)C.
What is the InChIKey of N-(2-bromopropyl)-3,3-dimethylbutanamide?
The InChIKey is BMLFTUKXUXYVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-7(10)6-11-8(12)5-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of N-(2-bromopropyl)-3,3-dimethylbutanamide?
N-(2-bromopropyl)-3,3-dimethylbutanamide has a molecular weight of 236.15 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 114308892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).