1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane

C17H34BrN — CID 65283083

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane
SMILESCCCC(CBr)(CCC)CN1CCCC(C)(C)CC1
InChIInChI=1S/C17H34BrN/c1-5-8-17(14-18,9-6-2)15-19-12-7-10-16(3,4)11-13-19/h5-15H2,1-4H3
InChIKeyGNGVABLUOCVVHP-UHFFFAOYSA-N
MW332.37 g/mol
LogP5.48
Rot. Bonds7

About 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane

1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane (PubChem CID 65283083) has the molecular formula C17H34BrN and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane
PubChem CID65283083
Molecular FormulaC17H34BrN
Molecular Weight332.37 g/mol
Exact Mass331.19
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane
SMILESCCCC(CBr)(CCC)CN1CCCC(C)(C)CC1
InChIInChI=1S/C17H34BrN/c1-5-8-17(14-18,9-6-2)15-19-12-7-10-16(3,4)11-13-19/h5-15H2,1-4H3
InChIKeyGNGVABLUOCVVHP-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 55.48
H-Bond Donors ≤ 50
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 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane (CID 65283083) is 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane is CCCC(CBr)(CCC)CN1CCCC(C)(C)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane?
The InChIKey is GNGVABLUOCVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BrN/c1-5-8-17(14-18,9-6-2)15-19-12-7-10-16(3,4)11-13-19/h5-15H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane?
1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane has a molecular weight of 332.37 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane is sourced from PubChem (CID 65283083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).