N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide

C12H22BrNO — CID 107184530

IUPACN-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)NCCCCBr
InChIInChI=1S/C12H22BrNO/c1-12(2)7-5-6-10(12)11(15)14-9-4-3-8-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyPWAKSYHLRKYHML-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.10
Rot. Bonds5

About N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide

N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide (PubChem CID 107184530) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide
PubChem CID107184530
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC NameN-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)NCCCCBr
InChIInChI=1S/C12H22BrNO/c1-12(2)7-5-6-10(12)11(15)14-9-4-3-8-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyPWAKSYHLRKYHML-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide?
The IUPAC name of N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide (CID 107184530) is N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide is CC1(C)CCCC1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide?
The InChIKey is PWAKSYHLRKYHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-12(2)7-5-6-10(12)11(15)14-9-4-3-8-13/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide?
N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide has a molecular weight of 276.22 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 107184530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).